Information card for entry 4127482

Structure parameters

• Formula: C10 H18 B10 Cl N O
• Calculated formula: C10 H18 B10 Cl N O
• SMILES: O=C(N[B]1234[B]567(c8ccc(Cl)cc8)[BH]893[CH]3%101[CH]1%112[BH]2%12%10[BH]%1083[BH]369[BH]62%10[BH]2%11%12[BH]451[BH]7362)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: 10.2815 ± 0.0006 Å
• b: 12.6911 ± 0.0007 Å
• c: 13.9103 ± 0.0008 Å
• α: 92.039 ± 0.003°
• β: 109.668 ± 0.003°
• γ: 104.582 ± 0.003°
• Cell volume: 1639.64 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No