Information card for entry 4120208

Structure parameters

• Common name: 5d
• Formula: C20 H26 B10 Fe O S
• Calculated formula: C20 H26 B10 Fe O S
• SMILES: [B]12345[BH]678[BH]9%101[BH]1%112[BH]2%12%10[BH]%1079[BH]796[BH]6%13%14[BH]12([BH]%12%1076)[C]3%11%13[C]489%14S[C@H]1[C@@H]([C@@H]2C=C[C@]51C2)C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.[B]12345[BH]678[BH]9%101[BH]1%112[BH]2%12%10[BH]%1079[BH]796[BH]6%13%14[BH]12([BH]%12%1076)[C]3%11%13[C]489%14S[C@@H]1[C@H]([C@H]2C=C[C@@]51C2)C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• 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: 12.276 ± 0.006 Å
• b: 13.616 ± 0.007 Å
• c: 27.616 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4616 ± 4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No