Information card for entry 2213788

Structure parameters

• Chemical name: 8-(4-Bromophenyl)-4,4-difluoro-1,3,5,7-tetramethyl- 4-bora-3a,4a-diaza-s-indacene
• Formula: C19 H18 B Br F2 N2
• Calculated formula: C19 H18 B Br F2 N2
• SMILES: Brc1ccc(C2=C3C(=CC(C)=[N]3[B](F)(F)n3c2c(cc3C)C)C)cc1
• Title of publication: 8-(4-Bromophenyl)-4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
• Authors of publication: Dong-Chuan Wang; Cheng He; Jiang-Li Fan; Wei-Wei Huang; Xiao-Jun Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2900 - o2900
• a: 11.9874 ± 0.0012 Å
• b: 8.2874 ± 0.0007 Å
• c: 17.714 ± 0.0015 Å
• α: 90°
• β: 91.049 ± 0.007°
• γ: 90°
• Cell volume: 1759.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes