Information card for entry 4107892

Structure parameters

• Formula: C20 H25 B N2
• Calculated formula: C20 H25 B N2
• SMILES: N1(B(N(c2ccccc2)c2ccccc2)CCC=C1)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: 10.1761 ± 0.0011 Å
• b: 11.5744 ± 0.0012 Å
• c: 15.4369 ± 0.0016 Å
• α: 81.469 ± 0.002°
• β: 83.033 ± 0.002°
• γ: 74.388 ± 0.002°
• Cell volume: 1725.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No