Search results for "CRYSTAL STRUCTURE"
showing 10 items of 15036 documents
Single crystal X-ray diffraction studies on [(CH3)nNH4–n]3[Sb2Cl9] (2,3) chloroantimonates(III) in their low-temperature ferroelectric phases—structu…
2005
The structures of two ferroic chloroantimonates(III): [(CH3)2NH2]3[Sb2Cl9] (DMACA) and [(CH3)3NH]3[Sb2Cl9] (TMACA) were determined in their low-temperature phases. The structure of DMACA was investigated at 100 and 15 K, and TMACA at 15 K. The structures consist of two-dimensional inorganic layers and organic cations bound together by the N(C)–H⋯Cl hydrogen bonds. All of the organic cations in both compounds at all studied temperatures are ordered. There is no indication of the structural phase transition in the structure of DMACA below 242 K. The geometry and distortions of the [SbCl6]3– octahedra in both compounds is discussed.
Crystal structure of 2-methyl-1H-imidazol-3-ium hydrogen oxalate dihydrate
2016
In the title molecular salt 2-methyl-1H-imidazol-3-ium hydrogen oxalate dihydrate, N—H⋯(O,O) and O—H⋯O hydrogen bonds link the components into a bilayer-like assembly.
Diethyl (1-benzyl-4-phenyl-3-trifluoromethyl-1H-pyrrol-2-yl)phosphonate
2017
In the title compound, C22H23F3NO3P, the dihedral angles between the pyrrole ring and the benzyl and phenyl rings are 81.38 (7) and 46.21 (8)°, respectively. The ethyl phosphate groups present with P—O—C—C torsion angles of −178.47 (10) and 106.72 (16)°, and an intramolecular C—H...O hydrogen bond occurs. In the extended structure, molecules are linked by C—H...O and C—H...F hydrogen bonds to generate [001] chains.
rac-11-Selena-12,13-diazabicyclo[10.3.0]pentadeca-10a(13a),12-dien-1-ol
2021
The title compound, C12H20N2OSe, crystallizes in strands of enantiomeric molecules connected via O—H...N hydrogen bonds. There are only slight deviations from an ideal gauche conformation in the decamethylene chain, indicating just a little strain.
rac-12-Selena-13,14-diazatricyclo[9.3.0.02,4]tetradeca-11,13-diene
2020
The centrosymmetric crystal structure of the title compound, C11H16N2Se, is built up from alternating strands of (R,R)- and (S,S)-enantiomers. These strands, which propagate along the c-axis direction, are composed of homochiral molecules related to each other by twofold screw axes. The shape of the molecule is an almost planar unit around the selenadiazole ring with a hexamethylene chain as an arched handle.
Tris(1,10-phenanthroline-κ2N,N′)nickel(II) bis(hexafluoridophosphate)
2018
The asymmetric unit of the title compound, [Ni(C36H24N6)3](PF6)2, contains one and a half nickel(II) complex dications and three hexafluoridophosphate anions, one of the dications having crystallographic twofold rotational symmetry. Each NiIIatom displays a distorted octahedral coordination geometry provided by the six N atoms of three bidentate 1,10-phenanthroline ligands with bite angles of 79.68 (11)–80.76 (12)°. In the crystal, C—H...F hydrogen bonds link the anions and dications into a three-dimensional supramolecular framework. Within the framework complex dications with twofold rotational symmetry are linked by weak π–π stacking interactions [centroid-to-centroid distances = 3.712 (2…
Intramolecular 1,5-S...N σ-hole interaction in (E)-N′-(pyridin-4-ylmethylidene)thiophene-2-carbohydrazide
2020
The hydrazide-hydrazone forms inverse dimers via hydrogen bonding, but its conformation is defined by the presence of an intramolecular chalcogen bond. Electrostatic forces dominate in the crystal packing and give rise to a layered supramolecular structure.
2-(3-Methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid dihydrate
2018
In the title compound, C11H10N2O3·2H2O, the constituent atoms of the dihydroquinoxaline moiety deviate from the mean plane of the unit by +0.0572 (8) to −0.0874 (8) Å while the acetic acid substituent is nearly orthogonal to this plane. The crystal packing consists of corrugated layers constructed by O—H...O, O—H...N and C—H...O hydrogen bonds, which also involve the lattice water molecules. O—H...O hydrogen bonds and π–π stacking interactions hold these layers together.
N,1-Bis(4-ethoxyphenyl)-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
2018
Condensation of ethyl acetoacetate and phenetidine gives the title compound, C24H26N2O4. The planar ethoxyphenyl group attached to the pyridine ring is twisted about 77.96 (11)° out of the plane of the N-ethoxycarboxamidopyridine unit. The carboxamide unit forms a dihedral angle of about 28.1 (2)° with the pyridine ring.
Single crystal X-ray structural dataset of 1,2,4-dithiazolium tetrafluoroborate
2022
Herein, we present the crystallographic dataset of 1,2,4-dithiazolium tetrafluoroborate. Single crystal X-ray structural analysis evidences that the 1,2,4-dithiazolium ring is almost planar. The 1,2,4-dithiazolium and tetrafluoroborate ions contribute in hydrogen bonding wherein the N-H·N hydrogen bonding in 1,2,4-dithiazolium dimer forms an eight-membered pseudo ring with the R22(8) Etter's graph set. The information provided in this data contributes to the understanding of structural chemistry and hydrogen bonding interactions in dithiazole derivatives.