Information card for entry 2219210

Structure parameters

• Chemical name: 4,4-Difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene
• Formula: C13 H15 B F2 N2
• Calculated formula: C13 H15 B F2 N2
• SMILES: F[B]1(F)n2c(cc(c2C=c2[n]1c(cc2C)C)C)C
• Title of publication: 4,4-Difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
• Authors of publication: Xu, Hai-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1672
• a: 7.6909 ± 0.0008 Å
• b: 14.3392 ± 0.0015 Å
• c: 11.8334 ± 0.001 Å
• α: 90°
• β: 111.108 ± 0.005°
• γ: 90°
• Cell volume: 1217.4 ± 0.2 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: 0.0494
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes