Information card for entry 4118134

Structure parameters

• Formula: C22 H37 B20 Co O4 S4
• Calculated formula: C22 H37 B20 Co O4 S4
• SMILES: [B]12345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%181([BH]1%19%16[BH]9%12%15[BH]6%101[BH]27%18%19)[C]14%14%17S[Co]24679([S]([C]38%11%131)[C@H]1[C@@H]([C@H]3C[C@@]51C=C3)C(=O)OC)S[C]1358[B]%10%11%12([BH]%13%14%15[BH]%16%17%18[BH]%191([BH]1%203[BH]35%10[BH]5%11%13[BH]%10%14%16[BH]%17%191[BH]%2035%10)[C]8%12%15%18S/C=C/C(=O)OC)[c]12[cH]9[cH]7[cH]6[cH]41.[B]12345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%181([BH]1%19%16[BH]9%12%15[BH]6%101[BH]27%18%19)[C]14%14%17S[Co]24679([S]([C]38%11%131)[C@@H]1[C@H]([C@@H]3C[C@]51C=C3)C(=O)OC)S[C]1358[B]%10%11%12([BH]%13%14%15[BH]%16%17%18[BH]%191([BH]1%203[BH]35%10[BH]5%11%13[BH]%10%14%16[BH]%17%191[BH]%2035%10)[C]8%12%15%18S/C=C/C(=O)OC)[c]12[cH]9[cH]7[cH]6[cH]41
• 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: 24.766 ± 0.003 Å
• b: 12.8891 ± 0.0015 Å
• c: 25.154 ± 0.004 Å
• α: 90°
• β: 113.668 ± 0.002°
• γ: 90°
• Cell volume: 7354.1 ± 1.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No