Information card for entry 7130308

Structure parameters

• Formula: C17 H27 B10 N O2 S
• Calculated formula: C17 H27 B10 N O2 S
• SMILES: S(=O)(=O)(N[BH]1234[C]567([CH]891[BH]1%107[BH]7%116[BH]625[BH]254[BH]438[BH]39%10[BH]81%11[BH]762[BH]5438)Cc1ccc(cc1)C)c1ccc(cc1)C
• 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: 7.0638 ± 0.0003 Å
• b: 14.7743 ± 0.0008 Å
• c: 22.2684 ± 0.0011 Å
• α: 90°
• β: 92.3578 ± 0.0015°
• γ: 90°
• Cell volume: 2322 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• 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: 0.0938
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No