Information card for entry 4118130

Structure parameters

• Formula: C15 H25 B10 Co O2 S4
• Calculated formula: C15 H25 B10 Co O2 S4
• SMILES: [BH]12345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%181([BH]126[BH]27%10[BH]9%12%15[BH]%16%1812)[C]3%13%17([C]48%11%14S[Co]12346([c]75[cH]1[cH]2[cH]3[cH]47)[S]=C(C(C)C)S6)S/C=C/C(=O)OC
• 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: 16.6784 ± 0.0018 Å
• b: 15.9715 ± 0.0017 Å
• c: 10.6829 ± 0.0012 Å
• α: 90°
• β: 118.638 ± 0.001°
• γ: 90°
• Cell volume: 2497.6 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No