Information card for entry 4107231

Structure parameters

• Formula: C11 H21 B N2
• Calculated formula: C11 H21 B N2
• SMILES: [N+]1(=C[B](=CC=C1)N(C(C)C)C(C)C)C
• Title of publication: A 1,3-Dihydro-1,3-azaborine Debuts
• Authors of publication: Senmiao Xu; Lev N. Zakharov; Shih-Yuan Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 20152 - 20155
• a: 13.58 ± 0.003 Å
• b: 6.7581 ± 0.0014 Å
• c: 14.637 ± 0.003 Å
• α: 90°
• β: 111.968 ± 0.003°
• γ: 90°
• Cell volume: 1245.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No