Information card for entry 4107232

Structure parameters

• Formula: C14 H21 B Cr N2 O3
• Calculated formula: C14 H21 B Cr N2 O3
• SMILES: [Cr]12345([N]6(=[CH]2[B]1(N(C(C)C)C(C)C)=[CH]3[CH]4=[CH]56)C)(C#[O])(C#[O])C#[O]
• 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: 10.051 ± 0.0007 Å
• b: 13.3654 ± 0.0009 Å
• c: 24.4607 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3285.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No