scholarly journals [Me4N]3[(WOS3)2Ag]·MeCN – An Acetonitrile Solvate with Linear Complex Anions

2006 ◽  
Vol 61 (7) ◽  
pp. 867-870 ◽  
Author(s):  
Rahima Dilshad ◽  
Herbert Boller ◽  
Kurt O. Klepp
Keyword(s):  
Crystal Structure ◽  
Mass Spectroscopy ◽  
Title Compound ◽  
Room Temperature ◽  
Double Layers ◽  
Orthorhombic Space Group ◽  
Linear Complex ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Complex Anions

The title compound was prepared by the reaction of [Me4N]2WOS3 with AgCN in MeCN at room temperature and slow crystallisation in the refrigerator. It was characterized by IR and mass spectroscopy. It crystallizes in the orthorhombic space group Pnma (No. 62) with unit cell dimensions a = 19.648(7), b = 27.878(12), c = 11.494(3) Å , Z = 8. The crystal structure was determined from single crystal diffractometer data (Mo-Kα radiation) and refined to R = 0.077. The structure is composed of mixed double layers containing the linear trinuclear anion [(WOS3)2Ag]3− and cations separated by a layer formed by cations and solvating acetonitrile molecules.

scholarly journals The crystal and molecular structure of the bis(N,N,N′,N′-tetramethylethanediamine) adduct of I(Br)InInBr2, In2Br3I•2C6H16N2, an indium–indium bonded molecule

1984 ◽  
Vol 62 (3) ◽  
pp. 601-605 ◽  
Author(s):  
Masood A. Khan ◽  
Clovis Peppe ◽  
Dennis G. Tuck
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Orthorhombic Space Group ◽  
Trigonal Bipyramidal ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Heavy Atom Method ◽  
Distorted Trigonal Bipyramidal

The crystal structure of the title compound has been determined by the heavy atom method. The crystals are orthorhombic, space group Pbca, with unit cell dimensions a = 22.795(3) Å, b = 17.518(2) Å, c = 12.396(3) Å, Z = 8; R = 0.0409 for 1527 unique "observed" reflections. The structure is disordered, with each halogen site (X) occupied by 75% Br, 25% I. The molecule consists of two X2(tmen)In units (tmen = N,N,N′,N′-tetramethylethanediamine) with distorted trigonal bipyramidal geometry, joined by an In—In bond 2.775(2) Å in length.

The First Molecular Complex Containing Two Azoarenes. The Crystal Structure of Decafluoroazobenzene/Azomesitylene (1 : 1)

1989 ◽  
Vol 42 (5) ◽  
pp. 741 ◽  
Author(s):  
MI Bruce ◽  
ERT Tiekink
Keyword(s):  
Crystal Structure ◽  
Molecular Complex ◽  
Title Compound ◽  
Molecular Structures ◽  
Monoclinic Space Group ◽  
Vertical Separation ◽  
Full Matrix ◽  
Crystal And Molecular Structures ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

The crystal and molecular structures of the title compound, C12F10N2.C18H22H2,are reported. The crystal structure is comprised of stacks of alternate decafluoroazobenzene and azomesitylene molecules with the vertical separation between successive molecules being approximately 3.42 � . The stacks are aligned so that the azobenzene molecules of one stack are adjacent to the azomesitylene molecules of the neighbouring stacks; there are no significant intercolumn contacts. Crystals are monoclinic, space group P21/n with unit cell dimensions a 7.197(2), b 15.432(3), c 12.513(3) � , β 96.33(2)� , and Z 2. The structure was refined by a full-matrix least-squares procedure to final R 0.059 for 915 reflections for which 1 ≥ 3.O σ(I).

Alkalimetallformiate, VI. Die Kristallstruktur von Rubidiumhydrogendiformiat, RbH(HCO2)2 [1] / Alkali Metal Formates, VI. The Crystal Structure of Rubidium Hydrogen Diformate, RbH(HCO2)2 [1]

1994 ◽  
Vol 49 (8) ◽  
pp. 1123-1126
Author(s):  
Kerstin Müllera ◽  
Klaus-Jürgen Range ◽  
Anton M. Heyns
Keyword(s):  
Crystal Structure ◽  
Alkali Metal ◽  
Formic Acid ◽  
Single Crystals ◽  
Title Compound ◽  
Room Temperature ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Metal Formates ◽  
Potassium Compound

Single crystals of the title compound have been obtained by neutralization of formic acid with solid rubidium carbonate and subsequent solvent evaporation at room temperature. The very hygroscopic crystals are orthorhombic, space group Pbca (Nr. 61), with a = 7.614(1), b = 17.926(2), c = 7.862(1) Å and Z = 8. The structure, which has been refined to R = 0.072 and Rw = 0.067 for 1008 unique reflections, is isotypic with that of the analogous potassium compound. It comprises layers of edge-sharing distorted RbO8 square antiprisms, sandwiched between two adjacent formate layers. The sandwiches are hold together by O···H···O inter­actions, which are, however, rather weak.

scholarly journals Pressure-induced polymorphism in cyclopropylamine

2005 ◽  
Vol 61 (6) ◽  
pp. 717-723 ◽  
Author(s):  
Patricia Lozano-Casal ◽  
David R. Allan ◽  
Simon Parsons
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Amino Group ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Graph Set ◽  
Unit Cell Dimensions

The crystal structure of cyclopropylamine at 1.2 GPa has been determined by X-ray diffraction methods. The structure of this phase is orthorhombic, space group Pbca and the unit-cell dimensions are a =  5.0741 (10), b  =  9.7594 (10) and c  =  13.305 (2) Å. Only one of the two H atoms of the amino group actively participates in the formation of the hydrogen-bonded chains, C(2) in graph-set notation, which lie parallel to the crystallographic a axis. Additionally, the topology of the crystal packing is studied using both Voronoi–Dirichlet polyhedra and Hirshfeld surface analyses for the low-temperature and the high-pressure structures of cyclopropylamine and the results are compared.

The preparation, X-ray crystal structure, and spectroscopic characterization of pentafluorophenyl-bis(pentafluorophenylthio)sulfonium hexafluoroarsenate, [(C6F5S)2SC6F5][AsF6]

1998 ◽  
Vol 76 (7) ◽  
pp. 1050-1059 ◽  
Author(s):  
Scott Brownridge ◽  
T Stanley Cameron ◽  
Jack Passmore ◽  
Gabriele Schatte ◽  
George W Sutherland
Keyword(s):  
Crystal Structure ◽  
Raman Spectroscopy ◽  
Room Temperature ◽  
Spectroscopic Characterization ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Ft Raman Spectroscopy ◽  
Ft Raman

Pentafluorophenyl-bis(pentafluorophenylthio)sulfonium hexafluoroarsenate, [(C6F5S)2SC6F5][AsF6], was prepared by the reaction of (C6F5)2S2 and AsF5 in liquid SO2 at room temperature. The compound has been characterized by single-crystal X-ray and powder diffraction, and IR and FT-Raman spectroscopy. Crystals of [(C6F5S)2SC6F5][AsF6] are orthorhombic, space group P212121 (cell dimensions measured at room temperature in brackets): a = 13.132(3) [13.157(2)] Å, b = 21.477(4) [21.575(3)] Å, c = 8.770(2) [8.775(1)] Å, α = ß = γ = 90.00°; V = 2473.3(9) Å3, Z = 4, temperature = 181 ± 1 K. The structure consists of [AsF6]- anions and [(C6F5S)2SC6F5]+ cations that have a different structure than the related [X2MMMX]+ cations (M = S, Se; X = Cl, Br), which contain a trichalcogen chain with a pronounced chalcogen-chalcogen bond alternation. Ab initio calculations suggest the observed [(C6F5S)2SC6F5]+ geometry is due to steric and solid state effects. Comparison of the Raman spectra of [(C6F5)S2SC6F5][AsF6], [Cl2SSSCl][AsF6], and [(CH3)2ClS3]+ implies that [(CH3)2ClS3]+ has a structure with equal sulfur-sulfur distances, and therefore the structure is likely [(CH3S)2SCl]+ and probably not the previously reported [(CH3)2SSSCl]+.Key words: [R3X3]+ cations, X-ray crystal structure, FT-Raman spectroscopy, [(C6F5S)2SC6F5]+, pentafluorophenyl-bis(pentafluorophenylthio)sulfonium cation, hexafluoroarsenate.

Design, Synthesis, Crystal Structure, Fluorescence, Molecular Docking and DFT Studies of 3,6-Dinitro-N-octylcarbazole

2019 ◽  
Vol 23 (15) ◽  
pp. 1681-1687
Author(s):  
Hummera Rafique ◽  
Aamer Saeed ◽  
Fouzia Perveen ◽  
Naghmana Kausar ◽  
Zaman Ashraf ◽  
...  
Keyword(s):  
Title Compound ◽  
Density Functional ◽  
Structural Parameters ◽  
Luminescent Properties ◽  
Basis Set ◽  
Environmental Stability ◽  
Orthorhombic Space Group ◽  
Design Synthesis ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

Carbazole derivatives have extensive π–conjugation due to which they are excellent organic electronics and show semiconducting properties. Carbazole-based various materials are important candidates due to their excellent redox and luminescent properties and good thermal and environmental stability, therefore, carbzole nucleus was chosen for exploring these properties. The title compound was recrystallized from a methanol solution in orthorhombic space group P 212121 with unit cell dimensions a = 9.663(2), b = 10.764(3), c =18.139(4), V= 1886.7(7) Å3, Z=4. Density functional theory (DFT) calculations have been carried out for the title compound using the 6-31G(d) basis set. The calculated results showed that the theoretically predicted geometry can well reproduce the experimentally calculated structural parameters.

scholarly journals Molekül- und Kristallstruktur von C7H7Mo(CO)2-SnCl3 / The Crystal Structure of C7H7Mo(CO)2-SnCl3

1975 ◽  
Vol 30 (1-2) ◽  
pp. 22-25 ◽  
Author(s):  
M. L. Ziegler ◽  
H.-E. Sasse ◽  
B. Nuber
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Title Compound ◽  
Three Dimensional ◽  
Unit Cell ◽  
Fourier Methods ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Group D

The structure of the title compound has been determined from three dimensional X-ray data by Patterson and Fourier methods. The crystals are orthorombic, with unit cell dimensions a = 1181,50 pm, b = 943,68 pm, c = 1181,50 pm, space group D2h16 and Z = 4. Least squares refinement, by use of 1540 independent reflections measured on a diffractometer has reached R = 5,9%.There are discrete C7H7Mo(CO)2 SnCl3 molecules, the molybdenum-tin bond has been dicussed together with the corresponding bonds in other C7H7Mo(CO)2 SnR3 compounds.

Darstellung und Röntgenstrukturanalyse von (CH3)3C-C7H7Mo(CO)3 (1-6- η-7-tert-Butyl-cycloheptatrien)(tricarbonyl)molybdän(0) / Synthesis and Crystal Structure of (CH3)3C-C7H7Mo(CO)3 (1-6-η-7-tert-Butyl-cycloheptatriene)(tricarbonyl)molybdenum(0)

1975 ◽  
Vol 30 (9-10) ◽  
pp. 699-709 ◽  
Author(s):  
Peter O. Tremmel ◽  
Klaus Weidenhammer ◽  
Henning Wienand ◽  
Manfred L. Ziegler
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Title Compound ◽  
Three Dimensional ◽  
Synthesis And Crystal Structure ◽  
Fourier Methods ◽  
X Ray ◽  
Tert Butyl ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

The title compound has been synthesized by three different methods and its structure determined from three dimensional X-ray data by Patterson and Fourier methods. The crystals are triclinic with unit cell dimensions a = 1022.60 ± 0.07 pm, b = 638.69 ± 0.27 pm, c = 1478.00 ± 0.19 pm, α = 78.48 ±0.02°, β = 131.049 ± 0.008°, γ = 87.16 ± 0.03 °, space group Ci1—PT and Z = 2. Least squares refinement by use of 2160 independent reflections measured on a diffractometer has reached R = 5.4%.There are discrete (CH3)3C—C7H7Mo(CO)3 molecules, the central molybdenum atom is octahedrally coordinated.

Tetramethylammonium bifluoride, crystal structure and vibrational spectra

1989 ◽  
Vol 67 (11) ◽  
pp. 1898-1901 ◽  
Author(s):  
William W. Wilson ◽  
Karl O. Christe ◽  
Jin-an Feng ◽  
Robert Bau
Keyword(s):  
Crystal Structure ◽  
Raman Spectrum ◽  
Vibrational Spectra ◽  
Diffraction Data ◽  
Direct Methods ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

Single crystals of [N(CH3)4]HF2 were obtained as a by-product during the recrystallization of [N(CH3)4]ClF4 from CH3CN solution. X-ray diffraction data show that [N(CH3)4]HF2 crystallizes in the orthorhombic space group Pmn21 with Z = 2 and unit cell dimensions a = 6.611(5), b = 8.753(5), and c = 5.386(4) Å. The structure was solved by direct methods and refined by least squares to a final R = 0.055 by using 205 independent reflections. The HF2− anions are symmetric, exhibit an unusually short [Formula: see text] distance of 2.213(4) Å, and vibrational frequencies close to those of the free HF2− anion. Keywords: tetramethylammonium bifluoride, crystal structure, Raman spectrum.

scholarly journals 2-(2-Isopropylphenoxy)acetic acid

IUCrData ◽  
2016 ◽  
Vol 1 (10) ◽  
Author(s):  
Yasser Hussein Issa Mohammed ◽  
S. Naveen ◽  
S. V. Mamatha ◽  
Mahima Jyothi ◽  
Shaukath Ara Khanum ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Compound C ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

In the title compound, C11H14O3, the pendant –OCH2COOH chain is in an extended conformation and almost lies in the plane of the benzene ring, as indicated by the dihedral angle of 2.61 (5)°. In the crystal, molecules are linked by a pair of O—H...O hydrogen bonds, forming classical carboxylic acid inversion dimers, with an R 2 2(8) loop. The crystal structure of this compound have been reported previously [Smith et al. (1992). Aust. J. Chem. 45, 1101–1108], however, in that report, the unit-cell dimensions differ significantly from those of the title structure and the carboxyl H atom was disordered within a cyclic hydrogen-bonded dimer.

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