Information card for entry 4130809

Structure parameters

• Formula: C6 H19 B10 N O
• Calculated formula: C6 H19 B10 N O
• SMILES: O1CCN(CC1)[B]1234[CH]567[CH]89%10[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 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: 6.782 ± 0.0008 Å
• b: 16.6525 ± 0.0019 Å
• c: 12.2196 ± 0.0014 Å
• α: 90°
• β: 100.039 ± 0.004°
• γ: 90°
• Cell volume: 1358.9 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1706
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No