Information card for entry 4124161

Structure parameters

• Formula: C14 H27 B10 N O Si
• Calculated formula: C14 H27 B10 N O Si
• SMILES: O(c1cc2c([C]3456[CH]789[BH]%10%113[BH]3%124[BH]4%135[BH]567[BH]67%13[BH]%13%124[BH]4%113[BH]38%10[BH]956[BH]7%1343)cn([Si](C)(C)C)c2cc1)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: 7.2295 ± 0.0003 Å
• b: 10.6326 ± 0.0004 Å
• c: 27.3463 ± 0.001 Å
• α: 90°
• β: 95.486 ± 0.003°
• γ: 90°
• Cell volume: 2092.44 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.2246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No