Search results for "Crystal system"
showing 10 items of 13557 documents
Structure and properties of some nitro derivatives of N -methyl- N -phenylnitramine
2000
Abstract Ten mono-, di- and tri-nitro derivatives of N-methyl-N-phenylnitramine were prepared and investigated using spectral and electrooptical methods. Three of them, viz. N-(2, 5-dinitrophenyl)-N-methylnitramine (monoclinic, P21/c, a=8.248(2), b=11.655(2), c=10.404(2) A , β=102.57(2)°), N-(2,3-dinitrophenyl)-N-methylnitramine (monoclinic, P21/c, a=9.224(2), b=7.222(2), c=15.458(4) A , β=101.08(2)°)) and N-(3,5-dinitrophenyl)-N-methylnitramine (monoclinic, P21/n, a=9.814(2), b=12.000(2), c=8.865(2) A , β=114.94(2)°) were examined by the X-ray diffraction method. The nitramino group is nearly planar with the short N(7)–N(8) bond and strongly electron deficient N(8) atom. The nitramino grou…
Crystal structure, dielectric properties and molecular motions in ( i -C 4 H 9 NH 3 ) 3 Bi 2 Br 9
2000
Abstract The crystal structure of ( i -C 4 H 9 NH 3 ) 3 Bi 2 Br 9 at room temperature has been determined and refined to R =0.036. The crystal is orthorhombic, space group Ama 2. The structure is built up of the i -butylammonium cations and isolated Bi 2 Br 9 3− anions. The complex dielectric permittivity along the a -axis has been measured between 500 Hz and 1000 MHz in the vicinity of two phase transitions at 252 and 263 K. The dielectric response close to 252 K is well described by the Debye equation. The activation energy of the reorientation of the i -butylammonium cations is found to be 0.68 eV. The temperature dependencies of the proton relaxation time T 1 and of the second moment of…
Synthesis and Crystal Structure of Ln3(OH)(CrO4)4 · 3.5H2O (Ln = Pr, Nd) and Ln2(OH)2(CrO4)2 (Ln = Tb, Gd): Thermal Behavior and Infrared Spectra of …
1993
Abstract Crystal structures of Ln 2 (OH) 2 (CrO 4 ) 2 ( Ln = Gd, Tb) and Ln 3 (OH)(CrO 4 ) 4 · 3.5H 2 O ( Ln = Pr, Nd) were determined by a conventional single-crystal X-ray diffraction technique. Crystals of Ln 2 (OH) 2 (CrO 4 ) 2 ( Ln = Gd, Tb) are monoclinic, space group P 2 1 / c (no. 14) with lattice parameters a = 8.2454(4) A, b = 11.3834(5) A, C = 12.1420(8) A, and β = 136,590(5)°, Z = 4, D x = 4.92 mg · m -3 for Gd 2 (OH) 2 (CrO 4 ) 2 and a = 8.214(1) A, b = 11.348(1) A, c = 12.094(2) A, and β = 136.59(1)°, Z = 4, D x = 5.01 Mg · m -3 for Tb 2 (OH) 2 (CrO 4 ) 2 . Crystals of Ln 3 (OH)(CrO 4 )) 4 · 3.5H 2 O ( Ln = Pr, Nd) are monoclinic, space group C 2/ c (No. 15) with lattice param…
Electromechanical Properties of Ba(1–x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations
2017
Many thanks to M. Maček-Kržmanc, R. A. Evarestov, D. Gryaznov and D. Fuks for fruitful discussions. This study was supported by the ERA-NET HarvEnPiez project.
Calculations of F centers in KNbO 3 ferroelectric crystals
1997
Semi-empirical method of the intermediate neglect of the differential overlap (INDO) combined with the supercell model is applied to the calculations of the F center optical properties in ferroelectric KNbO 3 perovskite crystals. It is shown that two electrons of the defect are weakly localized inside the O vacancy, unlike similar defects in ionic alkali halides, but are considerably spread over two nearest Nb atoms. For the orthorhombic phase stable at room temperatures three absorption bands are predicted to be at 2.72 eV, 3.04 eV and 3.11 eV, respectively. The first energy is close to the band at 2.7 eV observed in electron- irradiated crystals. In the high temperature, cubic phase only …
Copper complexes with sulfonamides: crystal structure and interaction with pUC18 plasmid and hydrogen peroxide
2003
N-Quinolin-8-yl-benzenesulfonamide (Hqbsa) and N-quinolin-8-yl-naftalenesulfonamide (Hqnsa) have been synthetized and physicochemically characterized, and used as ligands to coordinate copper complexes with ML2 stoichiometry. The structure of the compounds [Cu(qbsa)2]·DMF and [Cu(qnsa)2] has been determined by X-ray diffraction and both of them crystallize in the orthorhombic system. IR and ESR spectra of the complexes are discussed. The cleavage of pUCI8 by the copper complexes do not behave as chemical nucleases in the range of concentrations assayed.
Synthesis, crystal structure and magnetic properties of the first structurally characterized 1,2-dithiocroconato-containing Cu(II) complex, [Cu(bpca)…
1996
Abstract The first crystal and molecular structure of a transition metal complex containing 1,2-dithiocroconate (1,2-dtcr, dianion of 1,2-dimercaptocylopent-1-ene-3,4,5-trione), [Cu(bpca)(H2O)]2[Cu(1,2-dtcr)2]·2H2O (where bpca is the bis(2-pyrdidylcarbonyl)amide anion), has been determined by single crystal X-ray diffraction methods. The compound crystallizesin the monoclinic syste, space group P21/c, with a = 11.661(3), b = 20.255(6), c = 8.265(3) A , s = 107.26(2)° and Z = 2. The structure is formally built of [Cu(1,2-dtcr)2]2− and [Cu(bpca)(H2O)]+ ions and water of hydration. The copper atom of the anion is situated at a crystallographic inversion centre, bonded to four sulfur atoms in a…
ChemInform Abstract: Formation in Solution, Synthesis and Crystal Structure of μ-Oxalatobis(bis(2-pyridylcarbonyl)amido)dicopper(II).
1989
Abstract The compound μ-oxalatobis[bis(2-pyridylcarbonyl)amido] dicopper(II), [Cu 2 {(NCsH 5 CO) 2 N} 2 - (C 2 O 4 )] was synthesized and characterized by spectroscopy, EPR and diffraction methods. It crystallizes in the triclinic space group P 1 with cell constants: a =7.6793(6), b =9.238(2), c =10.007(2) A, α=83.80(1), β=68.37(1) and γ=69.44(1)°; V =617.7(3) A 3 , D (calc., Z =2)=1.80 g cm −3 , M r =667.6, F (000)=336, λ, (Mo Kα)=0.71069 A, μ (Mo Kα)=17.895 cm −1 and T =295 K. A total of 3587 data were collected over the range of 1 ⩽ θ ⩽ 30°; of these, 2391 (independent and with I⩾2σ( I )) were used in the structural analysis. The final R and R w residuals were 0.049 and 0.053, respective…
CCDC 796466: Experimental Crystal Structure Determination
2014
Related Article: L. Koskinen, S. Jaaskelainen, E. Kalenius, P. Hirva and M. Haukka|2014|Cryst.Growth Des.|14|1989|doi:10.1021/cg500102c
CCDC 724636: Experimental Crystal Structure Determination
2010
Related Article: Fei Cheng, J.M.Dyke, F.Ferrante, A.L.Hector, W.Levason, G.Reid, M.Webster, Wenjian Zhang|2010|Dalton Trans.|39|847|doi:10.1039/b911016j