Information card for entry 4127483

Structure parameters

• Formula: C12 H23 B10 N O
• Calculated formula: C12 H23 B10 N O
• SMILES: N([B]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%159[BH]968[B]625([BH]251[BH]%11%14([BH]%15962)[C]4%135([C]37%10%12C)C)c1ccccc1)C(=O)C
• Title of publication: Catalytic Regioselective Cage B(8)-H Arylation of o-Carboranes via "Cage-Walking" Strategy.
• Authors of publication: Lyu, Hairong; Zhang, Jie; Yang, Jingting; Quan, Yangjian; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 10
• Pages of publication: 4219 - 4224
• a: 13.1958 ± 0.0007 Å
• b: 13.599 ± 0.0007 Å
• c: 17.6921 ± 0.001 Å
• α: 106.695 ± 0.0015°
• β: 90.9955 ± 0.0017°
• γ: 92.0205 ± 0.0016°
• Cell volume: 3037.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2171
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No