Information card for entry 4107889

Structure parameters

• Formula: C20 H23 B N2
• Calculated formula: C20 H23 B N2
• SMILES: B1(C=CC=CN1C(C)(C)C)N(c1ccccc1)c1ccccc1
• 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: 17.5145 ± 0.0007 Å
• b: 11.3698 ± 0.0004 Å
• c: 18.5318 ± 0.0007 Å
• α: 90°
• β: 113.714 ± 0.001°
• γ: 90°
• Cell volume: 3378.8 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No