Information card for entry 4120207

Structure parameters

• Common name: 5b
• Formula: C16 H22 B10 O S
• Calculated formula: C16 H22 B10 O S
• SMILES: S1[C]2345[B]678([BH]9%10%11[BH]%12%13%14[BH]%152([BH]2%163[BH]346[BH]479[BH]6%10%12[BH]%13%152[BH]%16346)[CH]58%11%14)[C@@]23C[C@@H](C=C2)[C@H]([C@H]13)C(=O)c1ccccc1.S1[C]2345[B]678([BH]9%10%11[BH]%12%13%14[BH]%152([BH]2%163[BH]346[BH]479[BH]6%10%12[BH]%13%152[BH]%16346)[CH]58%11%14)[C@]23C[C@H](C=C2)[C@@H]([C@@H]13)C(=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: 11.012 ± 0.002 Å
• b: 11.929 ± 0.002 Å
• c: 15.63 ± 0.003 Å
• α: 90°
• β: 108.286 ± 0.002°
• γ: 90°
• Cell volume: 1949.5 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0642
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No