Information card for entry 4118129

Structure parameters

• Formula: C16 H26 B10 Co N O2 S4
• Calculated formula: C16 H26 B10 Co N O2 S4
• SMILES: [B]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]4%14%17([C]38%11%13S[Co]12346([cH]7[cH]1[cH]2[cH]3[c]547)SC(=[S]6)N1CCCC1)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: 15.3 ± 0.005 Å
• b: 20.07 ± 0.006 Å
• c: 10.527 ± 0.003 Å
• α: 90°
• β: 108.105 ± 0.004°
• γ: 90°
• Cell volume: 3072.5 ± 1.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• 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: 0.0914
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No