Information card for entry 4124162

Structure parameters

• Formula: C11 H19 B10 N
• Calculated formula: C11 H19 B10 N
• SMILES: n1(cc([C]2345[CH]678[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)c2ccccc12)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: 13.907 ± 0.002 Å
• b: 7.224 ± 0.001 Å
• c: 15.485 ± 0.002 Å
• α: 90°
• β: 94.103 ± 0.003°
• γ: 90°
• Cell volume: 1551.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1954
• Residual factor for significantly intense reflections: 0.1111
• Weighted residual factors for significantly intense reflections: 0.2699
• Weighted residual factors for all reflections included in the refinement: 0.3312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No