Information card for entry 2229573

Structure parameters

• Chemical name: 4-(4,4-Difluoro-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-borata-<i>s</i>- indacen-8-yl)benzonitrile
• Formula: C20 H18 B F2 N3
• Calculated formula: C20 H18 B F2 N3
• SMILES: F[B]1([N]2C(=C(c3ccc(C#N)cc3)c3n1c(cc3C)C)C(=CC=2C)C)F
• Title of publication: 4-(4,4-Difluoro-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-borata-<i>s</i>-indacen-8-yl)benzonitrile
• Authors of publication: Chen, Yuting; Jiang, Jianzhuang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o908
• a: 7.6498 ± 0.0003 Å
• b: 11.3715 ± 0.0005 Å
• c: 21.555 ± 0.001 Å
• α: 90°
• β: 92.008 ± 0.004°
• γ: 90°
• Cell volume: 1873.91 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0945
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes