Information card for entry 4120202

Structure parameters

• Common name: 2b
• Formula: C21 H26 B10 Co O S2
• Calculated formula: C21 H26 B10 Co O 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]14%14%17[C]38%11%13S[Co]2346([cH]7[cH]2[cH]3[cH]4[cH]67)[S]1[C@@H]1[C@]25C[C@@H](C=C2)[C@H]1C(=O)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]14%14%17[C]38%11%13S[Co]2346([cH]7[cH]2[cH]3[cH]4[cH]67)[S]1[C@H]1[C@@]25C[C@H](C=C2)[C@@H]1C(=O)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: 7.942 ± 0.003 Å
• b: 11.222 ± 0.004 Å
• c: 14.595 ± 0.006 Å
• α: 93.069 ± 0.005°
• β: 95.311 ± 0.005°
• γ: 104.603 ± 0.006°
• Cell volume: 1249.4 ± 0.8 ų
• Cell temperature: 293 ± 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: 0.0853
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No