Information card for entry 4118133

Structure parameters

• Formula: C20 H31 B10 Co O4 S2
• Calculated formula: C20 H31 B10 Co O4 S2
• SMILES: [B]12345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%181([BH]126[BH]279[BH]%10%12%15[BH]%16%1812)[C]4%14%17([C]38%11%13S/C=C/C(=O)OC)S[Co]123467([c]85[cH]1[cH]2[cH]3[cH]48)[CH2]=[CH]6C7(CC=C)C(=O)OCC
• Title of publication: Cobalt-Promoted B-H and C-H Activation: Facile B-C Coupling of Carboranedithiolate and Cyclopentadienyl
• Authors of publication: Rui Zhang; Lin Zhu; Guifeng Liu; Huimin Dai; Zhenzhong Lu; Jianbo Zhao; Hong Yan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10341 - 10344
• a: 12.27 ± 0.002 Å
• b: 20.4427 ± 0.0016 Å
• c: 11.3772 ± 0.0011 Å
• α: 90°
• β: 106.603 ± 0.002°
• γ: 90°
• Cell volume: 2734.8 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No