Information card for entry 4120201

Structure parameters

• Common name: 2a
• Formula: C16 H24 B10 Co O S2
• Calculated formula: C16 H24 B10 Co O S2
• SMILES: [Co]12345([S]6[C]789%10[B]%11%12%13([BH]%14%157[BH]7%168[BH]8%179[BH]9%18%19[BH]%20%11([BH]%11%12%14[BH]%12%157[BH]%1689[BH]%18%20%11%12)[C]%10%13%17%19S1)[C@]17C[C@H](C=C1)[C@@H]([C@@H]67)C(=O)C)[cH]1[cH]5[cH]4[cH]3[cH]21.[Co]12345([S]6[C]789%10[B]%11%12%13([BH]%14%15%16[BH]%17%18%19[BH]%207([BH]7%218[BH]89%11[BH]9%12%14[BH]%11%15%17[BH]%18%207[BH]%2189%11)[C]%10%13%16%19S1)[C@@]17C[C@@H](C=C1)[C@H]([C@H]67)C(=O)C)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 14.0289 ± 0.0014 Å
• b: 21.112 ± 0.002 Å
• c: 15.0439 ± 0.0015 Å
• α: 90°
• β: 98.568 ± 0.001°
• γ: 90°
• Cell volume: 4405.9 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No