Information card for entry 2225426

Structure parameters

• Chemical name: 4,4-Difluoro-1,3,5,7-tetramethyl-8-pentafluorophenyl-4-bora-3a,4a-diaza- <i>s</i>-indacene
• Formula: C19 H14 B F7 N2
• Calculated formula: C19 H14 B F7 N2
• SMILES: [B]1(F)([n]2c(c(C)cc2C)=C(c2c(cc(n12)C)C)c1c(F)c(F)c(F)c(F)c1F)F
• Title of publication: 4,4-Difluoro-1,3,5,7-tetramethyl-8-pentafluorophenyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
• Authors of publication: Zhou, XiaoFeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o757
• a: 12.406 ± 0.0005 Å
• b: 7.549 ± 0.0009 Å
• c: 19.72 ± 0.003 Å
• α: 90 ± 0.04°
• β: 97.12 ± 0.02°
• γ: 90 ± 0.15°
• Cell volume: 1832.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes