Information card for entry 7130304

Structure parameters

• Formula: C18 H27 B10 N O3 S
• Calculated formula: C18 H27 B10 N O3 S
• SMILES: S(=O)(=O)(N[B]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)/C=C/c1ccc(OC)cc1)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: 7.245 ± 0.0004 Å
• b: 13.3323 ± 0.0008 Å
• c: 13.4099 ± 0.0008 Å
• α: 112.58 ± 0.0017°
• β: 97.0506 ± 0.0017°
• γ: 96.461 ± 0.0016°
• Cell volume: 1168.8 ± 0.12 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: 0.058
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No