Information card for entry 4120204

Structure parameters

• Common name: 3d
• Formula: C40 H50 B20 Co Fe2 O2 S4
• Calculated formula: C40 H50 B20 Co Fe2 O2 S4
• SMILES: [B]12345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%181([BH]126[BH]279[BH]%10%12%15[BH]%16%1812)[C]14%14%17[C]38%11%13S[Co]23([O]=C([c]46[cH]7[cH]8[cH]9[cH]4[Fe]4%10%11%126789[cH]6[cH]4[cH]%10[cH]%11[cH]%126)[C@@H]4[C@@H]([C@]65C[C@H]4C=C6)[S]12)S[C]1245B678[BH]9%101[BH]1%112[B]2%12%134[BH]4%14%15[BH]%166([BH]679[BH]7%101[BH]%1124[BH]%14%1667)[C]58%12%15[S]3[C@@H]1[C@H]([C@H]2C=C[C@@]%131C2)C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12.[B]12345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%181([BH]126[BH]279[BH]%10%12%15[BH]%16%1812)[C]14%14%17[C]38%11%13S[Co]23([O]=C([c]46[cH]7[cH]8[cH]9[cH]4[Fe]4%10%11%126789[cH]6[cH]4[cH]%10[cH]%11[cH]%126)[C@H]4[C@H]([C@@]65C[C@@H]4C=C6)[S]12)S[C]1245B678[BH]9%101[BH]1%112[B]2%12%134[BH]4%14%15[BH]%166([BH]679[BH]7%101[BH]%1124[BH]%14%1667)[C]58%12%15[S]3[C@H]1[C@@H]([C@@H]2C=C[C@]%131C2)C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• 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: 13.1554 ± 0.001 Å
• b: 22.5085 ± 0.0017 Å
• c: 33.078 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9794.7 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.084
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No