Information card for entry 2236350

Structure parameters

• Chemical name: Iodido[5-methyl-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione- κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) methanol monosolvate
• Formula: C45 H42 Cu I N2 O P2 S
• Calculated formula: C45 H42 Cu I N2 O P2 S
• SMILES: [Cu](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]=c1[nH]c2c([nH]1)ccc(c2)C.OC
• Title of publication: Iodido[5-methyl-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) methanol monosolvate
• Authors of publication: Jiang, Yu-Han; Qiu, Qi-Ming; Jiang, Rui-Xia; Huang, Xu; Jin, Qiong-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: m1295
• a: 15.6081 ± 0.0011 Å
• b: 10.5938 ± 0.0008 Å
• c: 25.976 ± 0.002 Å
• α: 90°
• β: 96.919 ± 0.001°
• γ: 90°
• Cell volume: 4263.8 ± 0.5 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: 0.0666
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes