Information card for entry 2239024

Structure parameters

• Chemical name: Chlorido[5-methoxy-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) methanol disolvate
• Formula: C46 H46 Cl Cu N2 O3 P2 S
• Calculated formula: C46 H46 Cl Cu N2 O3 P2 S
• SMILES: [Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)[S]=C1Nc2c(N1)ccc(OC)c2.OC.OC
• Title of publication: Chlorido[5-methoxy-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) methanol disolvate
• Authors of publication: Meng, Qing-Xuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: m60
• a: 12.8354 ± 0.0009 Å
• b: 18.4979 ± 0.0017 Å
• c: 18.7933 ± 0.0018 Å
• α: 90°
• β: 92.839 ± 0.012°
• γ: 90°
• Cell volume: 4456.6 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.18
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes