Information card for entry 4120213

Structure parameters

• Common name: 8c
• Formula: C31 H34 B10 Fe O2 S2
• Calculated formula: C31 H34 B10 Fe O2 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)[c]12[cH]3[cH]4[cH]6[cH]1[Fe]17892346[cH]2[cH]1[cH]7[cH]8[cH]92)S[C@H]1[C@H]([C@@H]2C=C[C@]51C2)C(=O)/C=C/c1ccccc1.[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)[c]12[cH]3[cH]4[cH]6[cH]1[Fe]17892346[cH]2[cH]1[cH]7[cH]8[cH]92)S[C@@H]1[C@@H]([C@H]2C=C[C@@]51C2)C(=O)/C=C/c1ccccc1
• Title of publication: Unprecedented Boron-Functionalized Carborane Derivatives by Facile and Selective Cobalt-Induced B-H Activation
• Authors of publication: Zhaojin Wang; Hongde Ye; Yuguang Li; Yizhi Li; Hong Yan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11289 - 11298
• a: 7.6391 ± 0.0012 Å
• b: 12.9332 ± 0.0014 Å
• c: 18.1192 ± 0.0016 Å
• α: 69.207 ± 0.002°
• β: 80.139 ± 0.003°
• γ: 80.777 ± 0.002°
• Cell volume: 1639.2 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No