Information card for entry 4120206

Structure parameters

• Formula: C21 H25 B10 Co O S2
• Calculated formula: C21 H25 B10 Co O S2
• SMILES: [Co]12345(S[C]6789[B]%10%11%12([BH]%13%146[BH]6%157[BH]7%168[BH]8%17%18[BH]%19%10([BH]%10%11%13[BH]%11%146[BH]%1578[BH]%17%19%10%11)[C]9%12%16%18[S]1)[C@]16C[C@H](C=C1)C(=C6)C(=O)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51.[Co]12345(S[C]6789[B]%10%11%12([BH]%13%146[BH]6%157[BH]7%168[BH]8%17%18[BH]%19%10([BH]%10%11%13[BH]%11%146[BH]%1578[BH]%17%19%10%11)[C]9%12%16%18[S]1)[C@@]16C[C@@H](C=C1)C(=C6)C(=O)c1ccccc1)[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: 11.1032 ± 0.0012 Å
• b: 19.663 ± 0.002 Å
• c: 11.7381 ± 0.0013 Å
• α: 90°
• β: 92.862 ± 0.002°
• γ: 90°
• Cell volume: 2559.5 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No