Information card for entry 4120211

Structure parameters

• Common name: 7d
• Formula: C33 H36 B10 Fe2 O2 S2
• Calculated formula: C33 H36 B10 Fe2 O2 S2
• SMILES: [B]12345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%16%10[BH]%1079[BH]726[BH]261[BH]%12%15([BH]%16%1072)[C]3%136([C]48%11%14S[C@@H]1[C@@]25C=C[C@H](C2)[C@H]1C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)S/C=C\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%10%11[BH]%12%13%14[BH]%15%16%10[BH]%1079[BH]726[BH]261[BH]%12%15([BH]%16%1072)[C]3%136([C]48%11%14S[C@H]1[C@]25C=C[C@@H](C2)[C@@H]1C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)S/C=C\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: 7.136 ± 0.002 Å
• b: 12.966 ± 0.004 Å
• c: 19.116 ± 0.007 Å
• α: 78.168 ± 0.004°
• β: 80.25 ± 0.004°
• γ: 81.993 ± 0.004°
• Cell volume: 1696.1 ± 0.9 ų
• Cell temperature: 291 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No