Information card for entry 4124158

Structure parameters

• Formula: C12 H12 B12 N Si
• Calculated formula: C14 H27 B10 N Si
• SMILES: [Si](N1c2c([C@@H]3[C]4567[C]89%10([C@H]13)[BH]134[BH]4%115[BH]5%126[BH]678[BH]78%12[BH]%12%115[BH]534[BH]391[BH]%1067[BH]8%1253)cccc2C)(C)(C)C.[Si](N1c2c([C@H]3[C]4567[C]89%10([C@@H]13)[BH]134[BH]4%115[BH]5%126[BH]678[BH]78%12[BH]%12%115[BH]534[BH]391[BH]%1067[BH]8%1253)cccc2C)(C)(C)C
• 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: 10.6851 ± 0.0005 Å
• b: 20.7939 ± 0.001 Å
• c: 10.3533 ± 0.0004 Å
• α: 90°
• β: 118.622 ± 0.0012°
• γ: 90°
• Cell volume: 2019.23 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1471
• 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