Information card for entry 4120209

Structure parameters

• Common name: 6d
• Formula: C20 H26 B10 Fe O S
• Calculated formula: C20 H26 B10 Fe O S
• SMILES: [BH]1234[BH]567[CH]89%10[BH]%1115[BH]153[BH]3%12%13[BH]%14%15%16[BH]26([BH]78%14[B]2%10%13%16[C]9%115%12S[C@H]5[C@@]62C[C@H](C=C6)[C@@H]5C(=O)[c]25[cH]6[cH]7[cH]8[cH]2[Fe]29%10%115678[cH]5[cH]2[cH]%11[cH]9[cH]%105)[BH]413%15.[BH]1234[BH]567[CH]89%10[BH]%1115[BH]153[BH]3%12%13[BH]%14%15%16[BH]26([BH]78%14[B]2%10%13%16[C]9%115%12S[C@@H]5[C@]62C[C@@H](C=C6)[C@H]5C(=O)[c]25[cH]6[cH]7[cH]8[cH]2[Fe]29%10%115678[cH]5[cH]2[cH]%11[cH]9[cH]%105)[BH]413%15
• 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: 22.919 ± 0.004 Å
• b: 14.761 ± 0.003 Å
• c: 13.662 ± 0.003 Å
• α: 90°
• β: 101.919 ± 0.003°
• γ: 90°
• Cell volume: 4522.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No