Crystal structure of the inorganic-organic hybrid material tris(N,Nʹ- dimethylethylenediammonium) bis(hexachloridorhodate(III)) dihydrate, C6H23Cl6N3ORh

Abstract C6H23Cl6N3ORh, triclinic, P1¯ (no. 2), a = 6.9907(2) Å, b = 7.7437(3) Å, c = 15.8733(5) Å, α = 78.590(3)°, β = 89.035(2)°, γ = 85.304(2)°, V = 839.5 Å3, Z = 2, Rgt(F) = 0.0292, wRref(F2) = 0.0585, T = 295 K.

Synthesis and structure of tetrakis(tetramethylammonium) octacosachlorooctaantimonate(III) [(CH3)4N]4Sb8Cl28

Abstract The reaction between antimony trichloride and tetramethylammonium chloride in nitromethane gives transparent, irregular crystals of tetrakis(tetramethylammonium) octacosachlorooctaantimonate(III) [(CH 3 ) 4 N] 4 Sb 8 Cl 28 . Crystals are triclinic, space group P-1, a =11.846(2), b =12.217(2), c=14.120(3) A , α =95.71(3), β =101.39(3), γ =118.59(3)°, V=1713.7(5) A 3 , Z =1, d c =2.193, d m =2.17(2) Mg m −3 . The structure contains a structurally novel Sb 8 Cl 28 4- anion. It is composed of eight deformed octahedra, connected with each other by faces. In cavities formed by inorganic sublattice are located two crystallographically nonequivalent tetramethylammonium cations. One of them…

Deformation of the octahedral coordination of the Sb(III) atom in the structure of bis(1,2,4-triazolium) pentachloroantimonate(III) (C2H4N3)2[SbCl5]

In the title compound the [SbCl 6] 3- octahedra show high variations in their Sb-Cl bond lengths and Cl-Sb-Cl angles. There are two crystallographically non-equivalent (C 2H 4N 3) + 1,2,4-triazolium cations in the crystal structure. They are located inside the cavities formed by the [{SbCl 5} 2-] n inorganic structure. The [{SbCl 5} 2-] n chains and (C 2H 4N 3) + cations are connected with each other by the N-H...Cl and C-H...Cl hydrogen bonds. Only two chloride atoms are involved in the N-H...Cl hydrogen bonds. The N-H...Cl interactions are responsible for the changing of geometries of Sb1-Cl2 and Sb1-Cl4 bonds and corresponding Cl-Sb-Cl angles. Their influence on the geometry of [SbCl 6] …

Molecular association in low-temperature and high-pressure polymorphs of 1,1,1,2-tetrachloroethane

Interactions and aggregation of 1,1,1,2-tetrachloroethane molecules, Cl3CCH2Cl, have been investigated at low temperature and high pressure. Isobaric and isochoric crystallizations led to two polymorphs, characterized by single-crystal X-ray diffraction. The low-temperature polymorph α is monoclinic, space group C2/c, with molecules orientationally disordered in two sites at the temperature independent 70:30 rate. In isothermal conditions (295 K) 1,1,1,2-tetrachloroethane freezes at 0.73 GPa. The high-pressure polymorph β is monoclinic, space group P21/c, with the molecules fully ordered. The molecular aggregation at varied thermodynamic conditions results from the interplay of halogen inte…

Understanding distortions of inorganic substructures in chloridobismuthates(III)

The molar ratio variations of organic and inorganic reactants of chloridobismuthates(III) with N,N-dimethylethane-1,2-diammonium, [(CH3)2NH(CH2)2NH3]2+, and N,N,N′,N′-tetramethylguanidinium, [NH2C{N(CH3)2}2]+, cations lead to the formation of four different products, namely, tris(N,N-dimethylethane-1,2-diammonium) bis[hexachloridobismuthate(III)], [(CH3)2NH(CH2)2NH3]3[BiCl6]2 (1), catena-poly[N,N-dimethylethane-1,2-diammonium [[tetrachloridobismuthate(III)]-μ-chlorido]], {[(CH3)2NH(CH2)2NH3][BiCl5]} n (2), tris(N,N,N′,N′-tetramethylguanidinium) tri-μ-chlorido-bis[trichloridobismuthate(III)], [NH2C{N(CH3)2}2]3[Bi2Cl9] (3), and catena-poly[N,N,N′,N′-tetramethylguanidinium [[dichloridobismutha…

1,4-Dihydro-1-methyl-4-nitriminopyridine Dihydrate

Molecules of the title compound, C6H7N302.2H20, are almost planar with the NNO2 nitrimino group twisted 8 (1) ° out of the plane of the pyridine ring. The nitrimino group and CsN ring form a conju- gated 7r-electron system. These molecules together with water molecules are arranged in planes, They are con- nected with each other by O--H.-.O, O--H...N and weaker C--H..-O hydrogen bonds. Four water mol- ecules form a planar square (OH..-O--H)2 ring with O-..O distances equal to 2.741 (2) and 2.778(2)A. These rings join pairs of molecular planes into double layers, interacting otherwise by van der Waals forces.

The conformational properties of dehydrobutyrine and dehydrovaline: theoretical and solid-state conformational studies

Dehydrobutyrine is the most naturally occurring dehydroamino acid. It is also the simplest dehydroamino acid having the geometrical isomers E/Z. To investigate its conformational properties, a theoretical analysis was performed on N-acetyl-α,β-dehydrobutyrine N′-methylamides, Ac-(E)-ΔAbu-NHMe and Ac-(Z)-ΔAbu-NHMe, as well as the dehydrovaline derivative Ac-ΔVal-NHMe. The ϕ, ψ potential energy surfaces and the localised conformers were calculated at the B3LYP/6-311 + + G(d,p) level of theory both in vacuo and with inclusion of the solvent (chloroform, water) effect (SCRF method). The X-ray crystal structures of Ac-(Z)-ΔAbu-NHMe and Ac-ΔVal-NHMe were determined at 85 and 100 K, respectively. …

Phase transitions and distortion of [BiCl6]3- octahedra in (C3H5NH3)3[BiCl 6] - DSC and single-crystal X-ray diffraction studies

The DSC diagram of tris(allylammonium) hexachlorobismuthate(III), (C3H5NH3)3[BiCl6], revealed three anomalies at 152, 191 and 299 K. The structure of the salt was determined at 200 and 315 K, below and above the high-temperature phase transition at 299 K. In both phases the crystals are monoclinic. At 200 K the space group is C2/c whereas at 315 K it is C2/m. The structures, at both temperatures, are composed of [BiCl6]3− octahedra and allylammonium cations. The organic and inorganic moieties are attracted to each other by a network of the N-H. . .Cl hydrogen bonds. The relationship between corresponding parameters of the unit cells has been found. The phase transition at 299 K, of the orde…

High temperature ferro-paraelectric phase transition in tris(trimethylammonium) nonachlorodiantimonate(III) (TMACA) studied by X-ray diffraction method

Abstract The structure of [NH(CH3)3]3Sb2Cl9, tris(trimethylammonium) nonachlorodiantimonate(III) (TMACA) has been determined at 295 K and 373 K, below and above the high temperature ferro-paraelectric phase transition. In both phases the anionic sublattice of TMACA is built of characteristic two-dimensional (Sb2Cl93−)n polyanionic layers lying in the bc plane. In room temperature, ferroelectric phase (monoclinic, Pc space group) there are three crystallographically non-equivalent trimethylammonium [NH(CH3)3]+ cations. Two of them are located between polyanionic layers and the third one, disordered, inside the cavity formed by six SbCl63− octahedra. In the high temperature paraelectric phase…

Relations between compression and thermal contraction in 1,2,4-trichlorobenzene and melting of trichlorobenzene isomers

The compression and thermal expansion of crystalline 1,2,4-trichlorobenzene, C6H3Cl3, 124TCB, investigated under isobaric and isothermal conditions, are in reverse relation, as for most of crystals, however, the isochoric strain along direction c is clearly different from those along a and b. Single crystals of 124TCB have been in situ grown under isochoric and isobaric conditions, at 270 K/0.1 MPa and 295 K/0.16 GPa, and also at 100 K/0.1 MPa and 295 K/0.64 GPa, when the unit-cell volume is similar. All crystallizations yielded the same phase, of monoclinic space group P21/n, with two symmetry-independent molecules (Z′ = 2). The structure is governed by Cl⋯Cl and Cl⋯H interactions and the …

Pyrazole amino acids: hydrogen bonding directed conformations of 3-amino-1H-pyrazole-5-carboxylic acid residue

A series of model compounds containing 3-amino-1H-pyrazole-5-carboxylic acid residue with N-terminal amide/urethane and C-terminal amide/hydrazide/ester groups were investigated by using NMR, Fourier transform infrared, and single-crystal X-ray diffraction methods, additionally supported by theoretical calculations. The studies demonstrate that the most preferred is the extended conformation with torsion angles ϕ and ψ close to ±180°. The studied 1H-pyrazole with N-terminal amide/urethane and C-terminal amide/hydrazide groups solely adopts this energetically favored conformation confirming rigidity of that structural motif. However, when the C-terminal ester group is present, the second con…

Effects of side-chain orientation on the backbone conformation of the dehydrophenylalanine residue. Theoretical and X-ray study.

Two E isomers of α,β-dehydro-phenylalanine, Ac-(E)-ΔPhe-NHMe (1a) and Ac-(E)-ΔPhe-NMe(2) (2a), have been synthesized and their low temperature structures determined by single-crystal X-ray diffraction. A systematic theoretical analysis was performed on these molecules and their Z isomers (1b and 2b). The ϕ,ψ potential energy surfaces were calculated at the MP2/6-31+G(d,p) and B3LYP/6-31+G(d,p) levels in the gas phase and at the B3LYP/6-31+G(d,p) level in the chloroform and water solutions with the SCRF-PCM method. All minima were fully optimized by the MP2 and DFT methods, and their relative stabilities were analyzed in terms of π-conjugation, internal H-bonds, and dipole-dipole interaction…

High-pressurein-situcrystallization, structure and phase transitions in 1,2-dichloroethane

AbstractThe single crystal of 1,2-dichloroethane, C2H4Cl2wasin-situcrystallized in a Merrill-Bassett diamond-anvil cell, and its structure determined at 0.7 GPa and 280 K. The crystals are monoclinic, space groupP21/c. The C2H4Cl2molecules in thes-transconformation are located at the inversion centers. The —H2C—CH2—ethylene group is disordered in two sites, with equal occupancies, one rotated by 180° to the other about the Cl⋯Cl axis of the molecule. The crystal cohesion forces have been attributed mainly to Cl⋯Cl intermolecular interactions, and their role in the mechanism of the phase transition at 177 K has been analysed. It was found that the order-disorder phase transition in the struc…

Crystal structure of the inorganic-organic hybrid material bis(N,Ndimethyl- 1,3-diammoniopropane) hexachloridorhodate(III) chloride, [(CH3)2NH(CH2)3NH3]2[RhCl6]Cl, C10H32Cl7N4Rh

Crystalline gas of 1,1,1-trichloroethane

Isobaric freezing of 1,1,1-trichloroethane yields crystals where all the intermolecular contacts are much longer than the sums of the van der Waals radii and only in the structure compressed to ca. 1.2 GPa do the first Cl⋯Cl contacts become commensurate with this sum. This sheds new light on the range of intermolecular interactions that are capable of controlling molecular re-orientation and arrangement.

Isostructural Inorganic–Organic Piperazine-1,4-diium Chlorido- and Bromidoantimonate(III) Monohydrates: Octahedral Distortions and Hydrogen Bonds

Halogenidoantimonate(III) monohydrates of the (C4H12N2)[SbX5]&middot

3-Formyl-2-furanboronic acid: X-ray and DFT studies

The molecule of the title compound, C5H5BO4, is almost planar with the boronic acid group inclined to the furan ring by 3.7 (1)°. DFT (density functional theory) calculations at the B3LYP/6-311+G** level of theory (with no imaginary frequencies) were used to approximate the influence of hydrogen bonding on the molecular geometry and have confirmed the planarity of the mol­ecule. No significant differences in geometrical parameters in the solid state and in the gas phase are associated with the presence of the O—H⋯O intermolecular hydrogen-bonding network. The crystal packing is characterized by O—H⋯O hydrogen-bonded dimers, which are additionally linked by O—H⋯O, as well as C—H⋯O interactio…

Crystal structure of 1,10-phenanthrolindiium bis(triiodide) monohydrate, C12H12I6N2O

Distortions of [Sb2Cl10]4– Bioctahedra and Phase Transitions in the Chloroantimonate(III) (C3H5NH3)2[SbCl5]·(C3H5NH3)Cl

Bis(allylammonium)pentachloroantimonate(III) - allylammonium chloride, (C3H5NH3)2[SbCl5] · (C3H5NH3)Cl, belongs to the chloroantimonate(III) organic-inorganic salts family. The DSC studies of this compound showed two anomalies at 181 K and at 223 K. Both are associated with phase transitions, which mainly occur due to ordering-disordering processes of the organic cations. Between 181 and 223 K the structure is incommensurate. The crystal structure was determined at 298 and 86 K. At both temperatures the crystal structure consists of (C3H5NH3)+ cations, anionic distorted [Sb2Cl10]4− units and isolated Cl− ions. In the room-temperature phase two out of three, and in the low-temperature phase …

Crystal structure of the layered inorganic-organic hybrid material bis(trans-cyclohexane-1,4-diammonium) hexabromidorhodate(III) bromide monohydrate, C12H34Br7N4ORh

C12H34Br7N4ORh, monoclinic, P21/c (no. 14), a = 11.3677(5) Å, b = 11.4644(5) Å, c = 19.0407(9) Å, β = 92.443(4)°, V = 2479.2 Å3, Z = 4, Rgt(F) = 0.0290, wRref(F2) = 0.0578, T = 295 K.

Synthesis of chloroantimonates(III) with selected organic cations. X-ray studies of phase transition in ferroelectric tris(trimethylammonium) nonachlorodiantimonate(III) at 125 K

Abstract The dependence of molar ratio of reactants on the formula, crystal structure and physicochemical properties of chloroantimonates(III) with different organic cations was studied. It was proved, that the compounds show preferences in crystallization of one product. The changes of the molar ratio of substrates lead to the corresponding changes of these components in crystallized products. The structure of ferroelectric chloroantimonate(III), [(CH3)3NH]3[Sb2Cl9], was determined at 165 and 95 K. It crystallizes in monoclinic space group Pc: a=9.9612(11), b=9.0714(8), c=15.1807(14) A, β=90.086(8)°, R1=0.0202, wR2=0.0405 and a=9.9138(10), b=9.0783(7), c=15.1299(14) A, β=90.026(8)°, R1=0.0…

Crystal structure of 2,2’-bipyridindiium (2,2’-bipyridyl-κ2N,N’)- tetrabromidorhodate(III) bromide, (C10H10N2)[RhBr4(C10H8N2)]Br, C20H18Br5N4Rh

C20H18Br5N4Rh, monoclinic, P21/c (no. 14), a = 19.0663(3) Å, b = 9.9988(1) Å, c = 13.5741(2) Å, β = 108.993(2)°, V = 2446.9 Å3, Z = 4, Rgt(F) = 0.0247, wRref(F2) = 0.0563, T = 295 K.

High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].

The structure of N,N-dimethylethylenediammonium pentachloroantimonate(III), [(CH3)2NH(CH2)2NH3][SbCl5], NNDP, was investigated at 100 and 15 K at ambient pressure, as well as at pressures up to 4.00 GPa at room temperature in the diamond-anvil cell. The stable structure at low temperatures and low pressures consists of isolated [SbCl5]2- anions and [(CH3)2NH(CH2)2NH3]2+ cations. The inorganic anions have a distorted square pyramidal geometry. They are arranged in linear chains parallel to the c axis. In contrast to the low-temperature studies, where no phase transition was detected, pressure induces a P2(1)/c --P2(1)/n phase transition between 0.55 and 1.00 GPa, accompanied by a doubling of…

Structure and phase transition in (C2H5NH3)3Sb2Cl 9•(C2H5NH3)SbCl4; x-ray, DSC and dielectric studies

Abstract The structure of (C2H5NH3)3Sb2Cl9 • (C2H5NH3)SbCl4 at 295 K has been determined. The crystals are orthorhombic, space group Pna21 (a -16.925(3), b = 24.703(5), c = 7.956(2) Å, V = 3326.4(12) Å3 , Z = 4, dc= 2.018, dm= 2.01(1) Mg m-3). They consist of an anionic sublattice composed of two different polymeric zig-zag chains. One is built of Sb2Cl9 3- units (corner sharing octahedra) and the other one is made of corner sharing SbCl5 2-square pyramids. In the cavites between the polyanionic chains four non-equivalent ethylammonium cations are located. Three of them are disordered. The cations are connected to the anions by weak N-H...Cl hydrogen bonds. A first order phase transition of…

Structure and Phase Transitions in Ethylenediammonium Dichloride and its Salts with Antimony Trichloride

During the mixing of ethylenediammonium dichloride and antimony trichloride except of reported earlier [NH3(CH2)2NH3]5(Sb2Cl11)2 · 4 H2O a new salt [NH3(CH2)2NH3](SbCl4)2 was obtained. The crystals are monoclinic at 295 K, space group C2/m, a = 13.829(3), b = 7.408(1), c = 7.588(2) A; β = 103.18(3)°; V = 756.9(3) A3; Z = 2; dc = 2.585, dm = 2.56(2) g · cm–3. The structure consists of anionic sublattice built of Sb2Cl82– units composed of two SbCl52– square pyramids connected by edge. The ethylenediammonium cations are located in anionic cavities. The cations are disordered. Each methylene carbon atom is split between two positions. The X-ray diffraction, DSC, TGA and dilatometric methods we…

Chemistry of density : extension and structural origin of Carnelley's rule in chloroethanes

Low-density liquids and solids, with all intermolecular contacts longer than the sum of van der Waals radii, are formed by all ethanes chlorinated at one locant: CH2ClCH3, CHCl2CH3 and CCl3CH3. The concepts of molecular symmetry described by Carnelley and that of point groups have been compared. Carnelley's rule, when applied to liquid and solid chloroethanes clearly reveals the density dependence on the presence of intermolecular Cl⋯Cl and H⋯Cl short contacts, or their absence due to steric hindrances of overcrowded substituents. At 2.62 GPa, CH2ClCH3 freezes directly into phase II, with molecules arranged into layers with short Cl⋯Cl, H⋯Cl and H⋯H contacts. Only for CH2ClCH3, both the low…

Aminoguanidinium(2+) aminoguanidinium(1+) hexachloroantimonate(III) at 295 and 92 K

The crystal and molecular structure of the title compound, (CH(7)N(4))(CH(8)N(4))[SbCl(6)], has been determined at 295 and 92 K. It is composed of isolated [SbCl(6)](3-) octahedra and aminoguanidinium mono- and dications. One of four of the crystallographically inequivalent aminoguanidinium cations is disordered at both temperatures. Two crystallographically inequivalent [SbCl(6)](3-) octahedra were found to possess three significantly longer Sb-Cl bonds than three other octahedra. The shorter bonds are in the range 2.456 (2)-2.577 (2) A, whereas the longer ones are between 2.705 (2) and 2.931 (2) A. Each short Sb-Cl bond is located trans to a long bond. It is argued that this deformation i…

Halogen...halogen interactions in pressure-frozen ortho- and meta-dichlorobenzene isomers.

Isomers 1,2-dichlorobenzene (o-DCB) and 1,3-dichlorobenzene (m-DCB) were high-pressure frozen in-situ in a Merrill–Bassett diamond–anvil cell and their structures determined at room temperature and at 0.18 (5) GPa for o-DCB, and 0.17 (5) GPa for m-DCB by single-crystal X-ray diffraction. The patterns of halogen...halogen intermolecular interactions in these structures can be considered to be the main cohesive forces responsible for the molecular arrangements in these crystals. The molecular packing of dichlorobenzene isomers, including three polymorphs of 1,4-dichlorobenzene (p-DCB), have been compared and relations between their molecular symmetry, packing arrangements, intermolecular inte…

Primary- and secondary-octahedral distortion factors in bis(1,4-H2-1,2,4-triazolium) pentabromidoantimonate(III) –1,4-H2-1,2,4-triazolium bromide

Abstract The analysis of octahedral distortion in the structure of inorganic–organic (C2H4N3)2[SbBr5]·(C2H4N3)Br (BTPTB) bromidoantimonate(III) determined at 295 and 85 K, supported by the Hirshfeld surface analysis and the data retrieved from the Cambridge Structural Database, is presented. The anionic substructure of BTPTB is built from distorted [SbBr6]3− octahedra that are connected by the cis corners forming polymeric one-dimensional [{SbBr5}n]2n− zig-zag chains running parallel to the a axis and isolated Br− ions. The organic substructure consists of the fully ordered 1,4-H2-1,2,4-triazolium cations. The oppositely charged substructures are linked by the system of N(C)–H⋯Br hydrogen b…

Molecules Forced to Interact: Benzene and Pentafluoroiodobenzene

The in situ low-temperature (co)crystallization of liquids and gases, followed by a detailed structural study, represents an approach to engineer and discover novel materials that are not formed under ambient conditions. Single-crystal X-ray diffraction revealed dimorphism along with a hierarchy of particular interactions in pentafluoroiodobenzene, C6F5I(1), and its benzene cocrystal (C6F5I)(2)center dot C6H6 (2). There are four polymorphs, two of 1, 1-I and 1-II, and two of 2, 2-I and 2-II, and they all are principally dominated by I center dot center dot center dot F and F center dot center dot center dot F halogen interactions. The nature and the contribution of different interactions we…

In-situ pressure crystallization and X-ray diffraction study of 1,1,2,2-tetrachloroethane at 0.5 GPa

Abstract 1,1,2,2-Tetrachloroethane, C2H2Cl4 (denoted TCE, m.p. 230 K) has been in-situ pressure crystallized in a Merrill-Bassett diamond-anvil cell, and its structure has been determined at 0.5 GPa and 295 K from the single-crystal X-ray diffraction data. TCE crystallizes in the monoclinic space group P21 /c with the molecules located at the inversion centers. The molecules are in the s-trans conformation, while they assume the gauche conformation in the crystal obtained by cooling. This implies that a phase transition may exist between the low-temperature and high-pressure phases of TCE. In the high-pressure phase the HC–CH moiety of the C2H2Cl4 molecule is disordered in two sites, one re…

Crystal and Molecular Structure of 1,2,4-Triazolium Chloride and its Salt with Antimony Trichloride - Bis(1,2,4-triazolium) pentachloroantimonate(III)-1,2,4-triazolium Chloride

The structures of 1,2,4-triazolium chloride (C2H4N3)Cl and its derivative with antimony trichloride - (C2H4N3)2[SbCl5] · (C2H4N3)Cl containing unsubstituted 1,2,4-triazolium cations were determined. (C2H4N3)Cl crystallizes in the monoclinic system, space group P21/n with the unit cell dimensions at 86 K: a = 9.425(2), b = 8.557(2), c = 11.158(2)Å , β = 95.87(3)°; V = 895.2(3)Å3, Z=8, dc = 1.566, dm = 1.56(2) g·cm-3.At roomtemperature, crystals of (C2H4N3)2- [SbCl5] · (C2H4N3)Cl are orthorhombic, space group P212121, a = 8.318(2), b = 11.381(2), c = 19.931(4) Å, V = 1886.8(7) Å3, Z = 4, dc = 1.917, dm = 1.91(2) g·cm-3. In both crystals the 1,2,4-triazole rings are planar. The anionic sublatt…

1,1-Dichloroethane: a molecular crystal structure without van der Waals contacts?

Isochoric and isobaric freezing of 1,1-dichloroethane, CH3CHCl2, mp = 176.19 K, yielded the orthorhombic structure, space group Pnma, with the fully ordered molecules, in the staggered conformation, located on mirror planes. The CH3CHCl2 ambient-pressure (0.1 MPa) structures were determined at 160 and 100 K, whereas the 295 K high-pressure structures were determined at 0.59 and 1.51 GPa. At 0.1 MPa, all intermolecular distances are considerably longer than the sums of the van der Waals radii, and only a pressure of about 1.5 GPa squeezed the Cl···Cl and Cl···H contacts to distances commensurate with these sums. The exceptionally large difference between the melting points of isomeric 1,1- a…

Effective hydrostatic limits of pressure media for high‐pressure crystallographic studies

The behavior of a number of commonly used pressure media, including nitrogen, argon, 2-propanol, a 4:1 methanol–ethanol mixture, glycerol and various grades of silicone oil, has been examined by measuring the X-ray diffraction maxima from quartz single crystals loaded in a diamond-anvil cell with each of these pressure media in turn. In all cases, the onset of non-hydrostatic stresses within the medium is detectable as the broadening of the rocking curves of X-ray diffraction peaks from the single crystals. The onset of broadening of the rocking curves of quartz is detected at ∼9.8 GPa in a 4:1 mixture of methanol and ethanol and at ∼4.2 GPa in 2-propanol, essentially at the same pressures …

Impact of the ΔPhe configuration on the Boc-Gly-ΔPhe-NHMe conformation: experiment and theory

Conformational propensities of N-t-butoxycarbonyl-glycine-(E/Z)-dehydrophenylalanine N′-methylamides (Boc-Gly-(E/Z)-ΔPhe-NHMe) in chloroform were investigated by NMR and IR techniques. The low-temperature crystal structure of the E isomer was determined by single crystal X-ray diffraction and the experimental data were elaborated by theoretical calculations using DFT (B3LYP, M06-2X) and MP2 approaches. The β-turn tendencies for both isomers were determined in the gas phase and in the presence of solvent. The obtained results reveal that the configuration of ΔPhe residue significantly affects the conformations of the studied dehydropeptides. The tendency to adopt β-turn conformations is sign…

Halogen and hydrogen bonds in compressed pentachloroethane

In pentachloroethane, C2HCl5, high pressure initially strongly compresses the C–H⋯Cl bonds in phase I; however, in phase II which is stable above 0.62 GPa the role of hydrogen bonds is diminished and molecular aggregation is dominated by halogen bonds Cl⋯Cl. Both phases have been determined by X-ray diffraction and the phase diagram of C2HCl5 has been outlined. The transition between phases I and II retains some relation between their structures and reduces the symmetry from class mmm (space group Pnma) to 2/m (space group P21/n11). The discontinuous transition, with the shear strain exceeding 21°, is so strong that its progress can be visually observed even for powdered samples. The single…

Conformational Properties of Oxazole-Amino Acids: Effect of the Intramolecular N–H···N Hydrogen Bond

Oxazole ring occurs in numerous natural peptides, but conformational properties of the amino acid residue containing the oxazole ring in place of the C-terminal amide bond are poorly recognized. A series of model compounds constituted by the oxazole-amino acids occurring in nature, that is, oxazole-alanine (L-Ala-Ozl), oxazole-dehydroalanine (ΔAla-Ozl), and oxazole-dehydrobutyrine ((Z)-ΔAbu-Ozl), was investigated using theoretical calculations supported by FTIR and NMR spectra and single-crystal X-ray diffraction. It was found that the main feature of the studied oxazole-amino acids is the stable conformation β2 with the torsion angles φ and ψ of -150°, -10° for L-Ala-Ozl, -180°, 0° for ΔAl…

4-Chloro-N-methyl-N-nitroaniline

The molecular structure of (p-ClC 6 H 4 )(CH 3 )NNO 2 (or C 7 H 7 ClN 2 O 2 ) contains a planar NNO 2 nitroamino group which is twisted about the N-C phenyl bond by ca 68° from the plane of the aromatic ring. The structural data are in agreement with the spectral results and indicate that there is no conjugation between the aromatic sextet and the nitroamino group. There are no specific intermolecular interactions.

Methyl 3-(4-methoxyphenyl)prop-2-enoate

The title molecule, C(11)H(12)O(3), is almost planar, with an average deviation of the C and O atoms from the least-squares plane of 0.146(4)A. The geometry about the C=C bond is trans. The phenyl ring and -COOCH(3) group are twisted with respect to the double bond by 9.3(3) and 5.6(5) degree, respectively. The endocyclic angle at the junction of the propenoate group and the phenyl ring is decreased from 120 degree by 2.6(2) degree, whereas two neighbouring angles around the ring are increased by 2.3(2) and 0.9(2) degree. This is probably associated with the charge-transfer interaction of the phenyl ring and -COOCH(3) group through the C=C double bond. The molecules are joined together thro…

Very close I⋯As and I⋯Sb interactions in trimethylpnictogen-pentafluoroiodobenzene cocrystals

The cocrystals (CH3)3As·C6F5I (1) and (CH3)3Sb·C6F5I (2) were generated in situ from equimolar mixtures of their components. 1 and 2 show very close I⋯As and I⋯Sb directional intermolecular interactions. They are 0.5 and 0.7 Å shorter than the sums of van der Waals radii, respectively, and are the shortest C–I⋯As and C–I⋯Sb halogen bonds of this type found for experimentally characterized molecular (co)crystals. Comparisons of the packing motifs and contacts in 1 and 2 with those in (CH3)3As (3), (CH3)3Sb (4) and C6F5I (5) illustrate the occurrence and hierarchy of the specific interactions. The heteromolecular components in 1 and 2 are assembled by I⋯As, I⋯Sb and F⋯H interactions. There ar…

Conformational polymorphs of 1,1,2,2-tetrachloroethane: pressure vs. temperature.

Directional Cl···Cl type I and II interactions govern the low-density aggregation of 1,1,2,2-tetrachloroethane molecules in synclinal conformation in the crystalline state at low temperature, whereas the dense molecular packing in high-pressure is achieved for the antiperiplanar conformers and electrostatically less favored Cl···Cl contacts. The mechanism of transformation between loose and dense associations involves the collapse of Cl···Cl contacts and conformational conversion.

Halogenido ligand exchange synthesis, spectroscopic properties and thermal behaviour of the inorganic–organic hydrogen-bonded network solid [4,4′-H2bipy][H7O3][RhBr6] containing discrete and weakly associated [H7O3]+ ions

Abstract Dark-red single crystals of 4,4′-bipyridinium triaquahydrogen(1+) hexabromidorhodate(III) [4,4′-H2bipy][H7O3][RhBr6] (1) have been synthesized by a diffusion-controlled ligand exchange process from rhodium(III) chloride trihydrate and 4,4′-bipyridine dissolved in hydrochloric and hydrobromic acid, respectively. 1 could be considered as an inorganic–organic hydrogen-bonded network solid built up from the inorganic isolated hexabromidorhodate [RhBr6]3− octahedra, organic 4,4′-bipyridinium(2+) [4,4′-H2bipy]2+ and triaquahydrogen(1+) [H7O3]+ cations with nearly symmetrical O⋯O distances. The oppositely charged components in the structure of 1 are bound together by an intricate system o…

Tris(N,N,N′,N′‐tetra­methyl­guanidinium) nona­bromo­dianti­monate(III)

In the title compound, [NH2C(N(CH3)2)2]3[Sb2Br9], the organic cations inter­act with the isolated [Sb2Br9]3− anions by way of N—H⋯Br hydrogen bonds, leading to some deformations of the inorganic unit.

Formation and distortion of iodidoantimonates(III): the first isolated [SbI6]3- octahedron

The ability to intentionally construct, through different types of interactions, inorganic–organic hybrid materials with desired properties is the main goal of inorganic crystal engineering. The primary deformation, related to intrinsic interactions within inorganic substructure, and the secondary deformation, mainly caused by the hydrogen bond interactions, are both responsible for polyhedral distortions of halogenidoantimonates(III) with organic cations. The evolution of structural parameters, in particular the Sb—I secondary- and O/N/C—H...I hydrogen bonds, as a function of temperature assists in understanding the contribution of those two distortion factors to the irregularity of [SbI6]…

Preparation, crystal structure at 298 and 90 K and phase transition in (C2H5NH3)2 [SbBr5] studied by the single crystal X-ray diffraction method

The reaction of antimony(III) oxide with ethylamine, in molar ratios from 1:1 to 1:10, in concentrated hydrobromic acid leads to the formation of one product - bis(ethylammonium) pentabromoantimonate( III). The structure of (C2H5NH3)2[SbBr5] was determined at 298 and 90 K, below and above the phase transition that occurs at about 158.5 K. The orthorhombic system was found in both phases, space groups Cmca and Pbca at 298 and 90 K, respectively. At both temperatures the structure consists of [SbBr6]3− octahedra connected via cis bromine atoms forming one-dimensional zig-zag [{SbBr5}2−]n chains. The ethylammonium cations fill the space between polyanionic chains. The organic and inorganic sub…

Structure of chloroantimonates(III) with an imidazolium cation: (C3H5N2)[SbCl4] and (C3H5N2)2[SbCl5]

Abstract Two different chloroantimonates(III) with an imidazolium cation have been synthesized by the reaction of antimony trichloride and imidazole in an aqueous solution of hydrochloric acid. The crystals of (C3H5N2)[SbCl4] are monoclinic, space group C2/c, while (C3H5N2)2[SbCl5] crystallizes in the orthorhombic system, space group Pbcn. Both crystals are built of one dimensional zig-zag chains composed of [SbCl6]3− octahedra connected by edges and corners, respectively. The cavities between inorganic chains are filled by imidazolium cations. In both structures, one crystallographically independent imidazolium cation is rotationally disordered, and the positions of all atoms are split bet…

Intra- and intermolecular forces dependent main chain conformations of esters of α,β-dehydroamino acids

Abstract Esters of dehydroamino acids occur in nature. To investigate their conformational properties, the low-temperature structures of Ac-ΔAla-OMe, Ac-ΔVal-OMe, Z-(Z)-ΔAbu-OMe, and Z-(Z)-ΔAbu-NHMe were studied by single-crystal X-ray diffraction. The ΔAla ester prefers the fully extended conformation C5. Both the ΔVal and (Z)-ΔAbu esters assume the conformation β, whereas the amide analogue of the latter prefers the conformation α. For the conformations found, DFT calculations using B3LYP/6-311++G(d,p) with the SCRF-PCM and M062X/6-311++G(d,p) with the SCRF-SMD method were applied to mimicking chloroform and water environment. The tendency of the ΔVal and (Z)-ΔAbu esters towards the confo…

Conformational preferences and synthesis of isomersZandEof oxazole-dehydrophenylalanine

Dehydrophenylalanine, ΔPhe, is the most commonly studied α,β-dehydroamino acid. In nature, further modifications of the α,β-dehydroamino acids were found, for example, replacement of the C-terminal amide group by oxazole ring. The conformational properties of oxazole-dehydrophenylalanine residue (ΔPhe-Ozl), both isomers Z and E, were investigated. To determine all possible conformations, theoretical calculations were performed using Ac-(Z/E)-ΔPhe-Ozl(4-Me) model compounds at M06-2X/6-31++G(d,p) level of theory. Ac-(Z/E)-ΔPhe-Ozl-4-COOEt compounds were synthesized and the conformational preferences of each isomer, Z and E, were investigated using FTIR and NMR-NOE in solutions of increasing p…

The nature of interactions of benzene with CF3I and CF3CH2I

In situ grown crystals of CF3I and CF3CH2I are dominated by I⋯I and F⋯F interactions. Their co-crystals with benzene, (CF3I)2·C6H6 and CF3CH2I·C6H6, contain two completely different sets of intermolecular interactions. (CF3I)2·C6H6 shows a unique halogen-bond type: above-the-bond C–I⋯πC6H6 interactions. CF3CH2I·C6H6 shows above-the-centre C–H⋯πC6H6 interactions. These interactions are electrostatically dominated type II halogen bonds between single halogenoalkane molecules and weaker dispersion dominated interactions between the co-crystal components. The observed preferences for benzene for the two binding partners match with calculated molecular electrostatic potentials.

Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding

Tetrachlorobenzenes represent one of the best known, but not yet fully understood, group of isomers of the structure–melting point relationship. The differences in melting temperatures of these structurally related compounds were rationalized in terms of the hierarchy and nature of formed noncovalent interactions, and the molecular aggregation that is influenced by molecular symmetry. The highest melting point is associated with the highly symmetric 1,2,4,5-tetrachlorobenzene isomer. The structures of less symmetrical 1,2,3,4-tetrachlorobenzene and 1,2,3,5-tetrachlorobenzene, determined at 270 and 90 K, show a distinct pattern of halogen bonds, characterized by the different numbers and typ…

Energetics of conformational conversion between 1,1,2-trichloroethane polymorphs

Pressure-induced transformations between gauche-, gauche+ and transoid conformations have been evidenced by X-ray single-crystal diffraction for 1,1,2-trichloroethane, and the energies of intermolecular interactions, conformational conversion, and the latent heat have been determined.

Low-temperature single crystal X-ray diffraction and high-pressure Raman studies on [(CH3)2NH2]2[SbCl5]

The structure of bis(dimethylammonium) pentachloroantimonate(III), [(CH{sub 3}){sub 2}NH{sub 2}]{sub 2}[SbCl{sub 5}], BDP, was studied at 15 K and ambient pressure by single-crystal X-ray diffraction as well as at ambient temperature and high pressures up to 4.87(5) GPa by Raman spectroscopy. BDP crystallizes in the orthorhombic Pnma space group with a=8.4069(4), b=11.7973(7), c=14.8496(7) A, and Z=4; R{sub 1}=0.0381, wR{sub 2}=0.0764. The structure consists of distorted [SbCl{sub 6}]{sup 3-} octahedra forming zig-zag [{l_brace}SbCl{sub 5}{r_brace}{sub n}]{sup 2n-} chains that are cross-linked by dimethylammonium [(CH{sub 3}){sub 2}NH{sub 2}]{sup +} cations. The organic and inorganic substr…

Properties and interactions – melting point of tri­bromo­benzene isomers

The melting points of tri­bromo­benzene isomers are correlated with the number, nature and distribution of intermolecular interactions in their structures.

Efficient Diffusion-Controlled Ligand Exchange Crystal Growth of Isostructural Inorganic–Organic Halogenidorhodates(III): The Missing Hexaiodidorhodate(III) Anion

The monohydrates of piperazine-1,4-diium hexabromidorhodate(III) bromide and hexaiodidorhodate(III) iodide were obtained by a diffusion-controlled ligand exchange crystal growth method using a hydrochloric acid solution of rhodium(III) chloride trihydrate and piperazine, dissolved in hydrobromic and hydroiodic acid, respectively, separated by a layer of hydrohalic acid. Both inorganic–organic hybrids are defined by the general formula (C4H12N2)2[RhX6]X·H2O (X = Br, 1 or I, 2). They both crystallize in the orthorhombic Pnma space group, and they are isostructural with an isostructurality index above 95%. The cationic building blocks—piperazine-1,4-diium ions and the inorganic components—slig…

Synthesis, structural and spectroscopic characterization of the α,ω-diammonioalkane hexabromorhodates(III) [H3N(CH2)xNH3]2[H 5O2][RhBr6]Br2 (x = 3, 4) - IR spectra of [H5O2]+ ions with weak solid state interactions

The reaction of rhodium(III) chloride trihydrate with 1,3-diaminopropane and 1,4-diaminobutane in concentrated hydrobromic acid results in the formation of the bis(α,ω-diammonioalkane) diaquahydrogen(1+) hexabromorhodate(III) dibromides [H3N(CH2)xNH3]2[H5O2][RhBr6]Br2 (x = 3, 4). Dark red single crystals were obtained by diffusion-controlled crystallization at room temperature. Both compounds crystallize in space group type P1̄ and their structures are closely related. In view of crystal engineering they are inorganic-organic hybrid materials built up from octahedral [RhBr6]3−, simple Br− and flexible chain-like [H3N(CH2)xNH3]2+ ions with the [H5O2]+ and further Br− ions incorporated and th…

Loose crystals engineered by mismatched halogen bonds in hexachloroethane

Distortions of the directional requirements in halogen⋯halogen contacts between hexachloroethane (HCE), C2Cl6, molecules lead to a loose crystal under ambient conditions. Single-crystal X-ray diffraction shows that the orthorhombic HCE phase of space group Pnma, with the molecules in the staggered conformation, extends at least from 85 to 305 K and from 0.1 MPa to 5.42 GPa. At ambient pressure, all intermolecular distances are longer than the sum of van der Waals radii, reached only at the pressure of ca. 1.2 GPa.

N,N,N',N'‐Tetramethylguanidinium tetrachloroantimonate(III) at 295 and 92K

The crystal structure of N,N,N',N'-tetramethylguanidinium tetrachloroantimonate(III), (C 5 H 14 N 3 )[SbCl 4 ], has been determined at 295 and 92 K. Each Sb atom is surrounded by six Cl atoms forming an irregular [SbCl 6 ] 3- octahedron. The octahedra are connected with each other in infinite zigzag chains. There is one crystallographically independent N,N,N',N'-tetramethylguanidinium cation in the crystal structure. It is linked to the [SbCl 6 ] 3- octahedra through N-H...Cl hydrogen bonds. The deformation of the octahedral coordination of the Sb III atom is related to the presence of N-H...Cl hydrogen bonds.

Octahedral distortion caused by hydrogen bonding in tris(diethylammonium) hexachloridoantimonate(III).

The factors influencing the distortion of inorganic anions in the structures of chloridoantimonates(III) with organic cations, in spite of numerous structural studies on those compounds, have not been clearly described and separated. The title compound, [(C(2)H(5))(2)NH(2)](3)[SbCl(6)], consisting of isolated distorted [SbCl(6)](3-) octahedra that have C(3) symmetry and [(C(2)H(5))(2)NH(2)](+) cations, unequivocally shows the role played by hydrogen bonding in the geometry variations of inorganic anions. The organic cations, which are linked to the inorganic substructure through N-H...Cl hydrogen bonds, are clearly responsible for the distortion of the octahedral coordination of Sb(III) in …

Dependence of the distortion of the square pyramids in N,N-dimethylethylenediammonium pentachloroantimonate(III) on the geometry of hydrogen bonds

Abstract N ,N-Dimethylethylenediammonium pentachloroantimonate(III) crystallizes in the monoclinic system, in space group P21/c (a = 12.460(2), b = 10.252(2), c = 10.330(2) Å, β = 97.75(3)°, V = 1307.5(4) Å3, Z = 4, dc = 1.997, dm = 1.99(2) g/cm3). The crystal structure of [(CH3)2NH(CH2)2NH3][SbCl5] consists of isolated [SbCl5]2- anions and [(CH3)2NH(CH2)2NH3]2+ cations. The [SbCl5]2- anion has a distorted square pyramidal geometry, presenting one short axial and four long equatorial Sb-Cl bonds. The square pyramids are characteristically stacked one close to the other, parallel to the c axis. The voids between the anionic sublattice are filled by [(CH3)2NH(CH2)2NH3]2+ cations. The five non…

CCDC 1534810: Experimental Crystal Structure Determination

Related Article: Anna Kusakiewicz-Dawid, Monika Porada, Wioletta Ochędzan-Siodłak, Małgorzata A. Broda, Maciej Bujak, Dawid Siodłak|2017|J.Pept.Sci.|23|716|doi:10.1002/psc.3018

CCDC 1451706: Experimental Crystal Structure Determination

Related Article: Monika Staś, Maciej Bujak, Małgorzata A. Broda, Dawid Siodłak|2016|Biopolymers|106|283|doi:10.1002/bip.22852

CCDC 1582519: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2018|CrystEngComm|20|328|doi:10.1039/C7CE01980G

CCDC 1873287: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Sebastian Blomeyer, Norbert W. Mitzel|2019|Chem.Commun.|55|175|doi:10.1039/C8CC08980A

CCDC 1873286: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Sebastian Blomeyer, Norbert W. Mitzel|2019|Chem.Commun.|55|175|doi:10.1039/C8CC08980A

CCDC 1028850: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2015|CrystEngComm|17|3446|doi:10.1039/C4CE02289K

CCDC 1978041: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Norbert W. Mitzel|2020|Cryst.Growth Des.|20|3217|doi:10.1021/acs.cgd.0c00071

CCDC 1034593: Experimental Crystal Structure Determination

Related Article: Maciej Bujak|2015|Cryst.Growth Des.|15|1295|doi:10.1021/cg501694d

CCDC 1017383: Experimental Crystal Structure Determination

Related Article: Maciej Bujak|2015|Polyhedron|85|499|doi:10.1016/j.poly.2014.09.009

CCDC 1582517: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2018|CrystEngComm|20|328|doi:10.1039/C7CE01980G

CCDC 1477289: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2016|CrystEngComm|18|5393|doi:10.1039/C6CE01025C

CCDC 953524: Experimental Crystal Structure Determination

Related Article: Walter Frank, Maciej Bujak|2014|Polyhedron|68|199|doi:10.1016/j.poly.2013.10.023

CCDC 931328: Experimental Crystal Structure Determination

Related Article: Dawid Siodłak, Maciej Bujak, Monika Staś|2013|J.Mol.Struct.|1047|229|doi:10.1016/j.molstruc.2013.04.078

CCDC 1582518: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2018|CrystEngComm|20|328|doi:10.1039/C7CE01980G

CCDC 1873285: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Sebastian Blomeyer, Norbert W. Mitzel|2019|Chem.Commun.|55|175|doi:10.1039/C8CC08980A

CCDC 931329: Experimental Crystal Structure Determination

Related Article: Dawid Siodłak, Maciej Bujak, Monika Staś|2013|J.Mol.Struct.|1047|229|doi:10.1016/j.molstruc.2013.04.078

CCDC 931327: Experimental Crystal Structure Determination

Related Article: Dawid Siodłak, Maciej Bujak, Monika Staś|2013|J.Mol.Struct.|1047|229|doi:10.1016/j.molstruc.2013.04.078

CCDC 1873283: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Sebastian Blomeyer, Norbert W. Mitzel|2019|Chem.Commun.|55|175|doi:10.1039/C8CC08980A

CCDC 1028853: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2015|CrystEngComm|17|3446|doi:10.1039/C4CE02289K

CCDC 1978040: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Norbert W. Mitzel|2020|Cryst.Growth Des.|20|3217|doi:10.1021/acs.cgd.0c00071

CCDC 976532: Experimental Crystal Structure Determination

Related Article: Dawid Siodlak, Monika Stas,Malgorzata A. Broda, Maciej Bujak, Tadeusz Lis|2014|J.Phys.Chem.B|118|2340|doi:10.1021/jp4121673

CCDC 2057065: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Yury V. Vishnevskiy, Norbert W. Mitzel|2022|CrystEngComm|24|70|doi:10.1039/D1CE01268A

CCDC 2057068: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Yury V. Vishnevskiy, Norbert W. Mitzel|2022|CrystEngComm|24|70|doi:10.1039/D1CE01268A

CCDC 1814248: Experimental Crystal Structure Determination

Related Article: Aneta Buczek, Dawid Siodłak, Maciej Bujak, Maciej Makowski, Teobald Kupka, Małgorzata A. Broda|2019|Struct.Chem.|30|1685|doi:10.1007/s11224-019-01387-w

CCDC 2057063: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Yury V. Vishnevskiy, Norbert W. Mitzel|2022|CrystEngComm|24|70|doi:10.1039/D1CE01268A

CCDC 2057066: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Yury V. Vishnevskiy, Norbert W. Mitzel|2022|CrystEngComm|24|70|doi:10.1039/D1CE01268A

CCDC 2057072: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Yury V. Vishnevskiy, Norbert W. Mitzel|2022|CrystEngComm|24|70|doi:10.1039/D1CE01268A

CCDC 1451707: Experimental Crystal Structure Determination

Related Article: Monika Staś, Maciej Bujak, Małgorzata A. Broda, Dawid Siodłak|2016|Biopolymers|106|283|doi:10.1002/bip.22852

CCDC 1582515: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2018|CrystEngComm|20|328|doi:10.1039/C7CE01980G

CCDC 1477285: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2016|CrystEngComm|18|5393|doi:10.1039/C6CE01025C

CCDC 1873282: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Sebastian Blomeyer, Norbert W. Mitzel|2019|Chem.Commun.|55|175|doi:10.1039/C8CC08980A

CCDC 1957876: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Dawid Siodłak|2020|Molecules|25|1361|doi:10.3390/molecules25061361

CCDC 2057074: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Yury V. Vishnevskiy, Norbert W. Mitzel|2022|CrystEngComm|24|70|doi:10.1039/D1CE01268A

CCDC 1034592: Experimental Crystal Structure Determination

Related Article: Maciej Bujak|2015|Cryst.Growth Des.|15|1295|doi:10.1021/cg501694d

CCDC 1028851: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2015|CrystEngComm|17|3446|doi:10.1039/C4CE02289K

CCDC 1028420: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Walter Frank|2014|Z.Kristallogr.-New Cryst.Struct.|229|261|doi:10.1515/ncrs-2014-0136

CCDC 2057071: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Yury V. Vishnevskiy, Norbert W. Mitzel|2022|CrystEngComm|24|70|doi:10.1039/D1CE01268A

CCDC 1582521: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2018|CrystEngComm|20|328|doi:10.1039/C7CE01980G

CCDC 2057076: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Yury V. Vishnevskiy, Norbert W. Mitzel|2022|CrystEngComm|24|70|doi:10.1039/D1CE01268A

CCDC 1028419: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Walter Frank|2014|Z.Kristallogr.-New Cryst.Struct.|229|252|doi:10.1515/ncrs-2014-0102

CCDC 1978039: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Norbert W. Mitzel|2020|Cryst.Growth Des.|20|3217|doi:10.1021/acs.cgd.0c00071

CCDC 953523: Experimental Crystal Structure Determination

Related Article: Walter Frank, Maciej Bujak|2014|Polyhedron|68|199|doi:10.1016/j.poly.2013.10.023

CCDC 2057069: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Yury V. Vishnevskiy, Norbert W. Mitzel|2022|CrystEngComm|24|70|doi:10.1039/D1CE01268A

CCDC 2057075: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Yury V. Vishnevskiy, Norbert W. Mitzel|2022|CrystEngComm|24|70|doi:10.1039/D1CE01268A

CCDC 1873284: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Sebastian Blomeyer, Norbert W. Mitzel|2019|Chem.Commun.|55|175|doi:10.1039/C8CC08980A

CCDC 1957879: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Dawid Siodłak|2020|Molecules|25|1361|doi:10.3390/molecules25061361

CCDC 1477287: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2016|CrystEngComm|18|5393|doi:10.1039/C6CE01025C

CCDC 1582516: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2018|CrystEngComm|20|328|doi:10.1039/C7CE01980G

CCDC 1978038: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Norbert W. Mitzel|2020|Cryst.Growth Des.|20|3217|doi:10.1021/acs.cgd.0c00071

CCDC 1957878: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Dawid Siodłak|2020|Molecules|25|1361|doi:10.3390/molecules25061361

CCDC 1957877: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Dawid Siodłak|2020|Molecules|25|1361|doi:10.3390/molecules25061361

CCDC 1978037: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Norbert W. Mitzel|2020|Cryst.Growth Des.|20|3217|doi:10.1021/acs.cgd.0c00071

CCDC 931326: Experimental Crystal Structure Determination

Related Article: Dawid Siodłak, Maciej Bujak, Monika Staś|2013|J.Mol.Struct.|1047|229|doi:10.1016/j.molstruc.2013.04.078

CCDC 1034594: Experimental Crystal Structure Determination

Related Article: Maciej Bujak|2015|Cryst.Growth Des.|15|1295|doi:10.1021/cg501694d

CCDC 1582520: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2018|CrystEngComm|20|328|doi:10.1039/C7CE01980G

CCDC 1403476: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Walter Frank|2014|Z.Kristallogr.-New Cryst.Struct.|229|379|doi:10.1515/ncrs-2014-0199

CCDC 1400855: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Walter Frank|2014|Z.Kristallogr.-New Cryst.Struct.|229|147|doi:10.1515/ncrs-2014-0083

CCDC 2057067: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Hans-Georg Stammler, Yury V. Vishnevskiy, Norbert W. Mitzel|2022|CrystEngComm|24|70|doi:10.1039/D1CE01268A

CCDC 1477286: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2016|CrystEngComm|18|5393|doi:10.1039/C6CE01025C

CCDC 1028852: Experimental Crystal Structure Determination

Related Article: Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak|2015|CrystEngComm|17|3446|doi:10.1039/C4CE02289K

CCDC 2057073: Experimental Crystal Structure Determination

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