Information card for entry 4130813

Structure parameters

• Formula: C10 H21 B10 N O3 S
• Calculated formula: C10 H21 B10 N O3 S
• SMILES: S(=O)(=O)(N[B]1234[BH]567[BH]89%10[BH]%1125[BH]253[BH]3%121[BH]1%13%14[BH]%1523[BH]81([BH]9%115%15)[C]7%10%14([CH]46%12%13)C)c1ccc(OC)cc1
• Title of publication: Transition Metal Catalyzed Direct Amination of the Cage B(4)-H Bond in o-Carboranes: Synthesis of Tertiary, Secondary, and Primary o-Carboranyl Amines.
• Authors of publication: Lyu, Hairong; Quan, Yangjian; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 39
• Pages of publication: 12727 - 12730
• a: 25.0743 ± 0.0011 Å
• b: 7.4905 ± 0.0003 Å
• c: 19.9945 ± 0.0009 Å
• α: 90°
• β: 101.104 ± 0.0013°
• γ: 90°
• Cell volume: 3685 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2578
• Weighted residual factors for all reflections included in the refinement: 0.2747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No