Information card for entry 4130810

Structure parameters

• Formula: C12 H30 B10 N2 O2
• Calculated formula: C12 H30 B10 N2 O2
• SMILES: N1(CCN(CC1)C(=O)OC(C)(C)C)[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 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: 29.8616 ± 0.0006 Å
• b: 6.6361 ± 0.0001 Å
• c: 20.4917 ± 0.0004 Å
• α: 90°
• β: 99.0968 ± 0.0017°
• γ: 90°
• Cell volume: 4009.66 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No