Information card for entry 7130306

Structure parameters

• Formula: C12 H23 B10 N
• Calculated formula: C12 H23 B10 N
• SMILES: N(C1Cc2ccccc2C1)[B]1234[CH]567[C]89%10(C)[BH]%1115[BH]159[BH]93%11[BH]3%114[BH]426[BH]278[BH]634[BH]%1012[BH]59%116
• Title of publication: Transition Metal Catalyzed Selective B(3)-H or B(4)-H Amination of o-Carboranes via Dehydrogenative BH/NH Cross-Coupling
• Authors of publication: Lyu, Hairong; Xie, Zuowei
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.3559 ± 0.0008 Å
• b: 10.0473 ± 0.0006 Å
• c: 13.8323 ± 0.0009 Å
• α: 90°
• β: 92.944 ± 0.004°
• γ: 90°
• Cell volume: 1714.92 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1378
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2369
• Weighted residual factors for all reflections included in the refinement: 0.2654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No