Information card for entry 4124155

Structure parameters

• Formula: C19 H29 B10 N Si
• Calculated formula: C19 H29 B10 N Si
• SMILES: N1([Si](C)(C)C)[C@@]2([C]3456[C]789([C@@H]2c2c1cccc2)[BH]123[BH]3%104[BH]4%115[BH]567[BH]67%11[BH]%11%104[BH]423[BH]281[BH]956[BH]7%1142)c1ccccc1.N1([Si](C)(C)C)[C@]2([C]3456[C]789([C@H]2c2c1cccc2)[BH]123[BH]3%104[BH]4%115[BH]567[BH]67%11[BH]%11%104[BH]423[BH]281[BH]956[BH]7%1142)c1ccccc1
• 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: 10.8368 ± 0.0008 Å
• b: 10.2916 ± 0.0008 Å
• c: 21.5505 ± 0.0015 Å
• α: 90°
• β: 95.704 ± 0.002°
• γ: 90°
• Cell volume: 2391.6 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No