Information card for entry 4120215

Structure parameters

• Common name: 9b
• Formula: C29 H32 B10 Fe O2 S2
• Calculated formula: C29 H32 B10 Fe O2 S2
• SMILES: [BH]1234[BH]567[BH]89%10[B]%11%12%13%14[BH]%15%16%17[BH]%181([BH]125[BH]268[BH]9%11%15[BH]%16%1812)[C]4%13%17([C]37%10%12S/C=C\C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)S[C@H]1[C@@H]([C@H]2C[C@@]%141C=C2)C(=O)c1ccccc1.[BH]1234[BH]567[BH]89%10[B]%11%12%13%14[BH]%15%16%17[BH]%181([BH]125[BH]268[BH]9%11%15[BH]%16%1812)[C]4%13%17([C]37%10%12S/C=C\C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)S[C@@H]1[C@H]([C@@H]2C[C@]%141C=C2)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: 7.3433 ± 0.0005 Å
• b: 28.044 ± 0.002 Å
• c: 15.4321 ± 0.001 Å
• α: 90°
• β: 103.764 ± 0.003°
• γ: 90°
• Cell volume: 3086.8 ± 0.4 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: 0.0793
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No