Information card for entry 4124154

Structure parameters

• Formula: C13 H25 B10 N Si
• Calculated formula: C13 H25 B10 N Si
• SMILES: [Si](C)(C)(C)N1c2c([C@H]3[C]4567[BH]89%10[BH]%11%124[BH]4%135[BH]5%146[BH]6%15%13[BH]%13%124[BH]49%11[BH]9%118[BH]56([BH]%15%1349)[C]7%10%14%11[C@@H]13)cccc2.[Si](C)(C)(C)N1c2c([C@@H]3[C]4567[BH]89%10[BH]%11%124[BH]4%135[BH]5%146[BH]6%15%13[BH]%13%124[BH]49%11[BH]9%118[BH]56([BH]%15%1349)[C]7%10%14%11[C@H]13)cccc2
• Title of publication: Dearomative [2 + 2] Cycloaddition and Formal C-H Insertion Reaction of o-Carboryne with Indoles: Synthesis of Carborane-Functionalized Heterocycles.
• Authors of publication: Zhao, Da; Zhang, Jiji; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 29
• Pages of publication: 9423 - 9428
• a: 7.092 ± 0.012 Å
• b: 21.92 ± 0.04 Å
• c: 26.25 ± 0.05 Å
• α: 90°
• β: 92.31 ± 0.03°
• γ: 90°
• Cell volume: 4077 ± 13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No