Information card for entry 4107891

Structure parameters

• Formula: C20 H25 B N2
• Calculated formula: C20 H25 B N2
• SMILES: N1(B(N(c2ccccc2)c2ccccc2)C=CCC1)C(C)(C)C
• Title of publication: Crystal Clear Structural Evidence for Electron Delocalization in 1,2-Dihydro-1,2-azaborines
• Authors of publication: Eric R. Abbey; Lev N. Zakharov; Shih-Yuan Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7250 - 7252
• a: 9.3902 ± 0.0006 Å
• b: 16.6049 ± 0.0011 Å
• c: 11.3179 ± 0.0008 Å
• α: 90°
• β: 98.344 ± 0.001°
• γ: 90°
• Cell volume: 1746 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No