Information card for entry 4127705

Structure parameters

• Formula: C12 H21 B10 N O2
• Calculated formula: C12 H21 B10 N O2
• SMILES: N1C(=O)c2c(cc(OCC)cc2)[B]2345[CH]678[C]9%10%11(C)[BH]%1226[BH]26%10[BH]%104%12[BH]4%125[B]5137[BH]189[BH]345[BH]%1121[BH]6%10%123
• Title of publication: Catalytic Cascade Dehydrogenative Cross-Coupling of BH/CH and BH/NH: One-Pot Process to Carborano-Isoquinolinone.
• Authors of publication: Au, Yik Ki; Lyu, Hairong; Quan, Yangjian; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 32
• Pages of publication: 12855 - 12862
• a: 11.0844 ± 0.0004 Å
• b: 7.7458 ± 0.0004 Å
• c: 20.304 ± 0.001 Å
• α: 90°
• β: 91.1723 ± 0.0014°
• γ: 90°
• Cell volume: 1742.89 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No