Information card for entry 2210836

Structure parameters

• Chemical name: 4,4-Difluoro-8-(4-nitrylphenyl)-4-bora-3a,4a-diaza-s-indacene
• Formula: C15 H10 B F2 N3 O2
• Calculated formula: C15 H10 B F2 N3 O2
• SMILES: F[B]1(F)[N]2C(=C(c3n1ccc3)c1ccc(N(=O)=O)cc1)C=CC=2
• Title of publication: 4,4-Difluoro-8-(4-nitrophenyl)-4-bora-3a,4a-diaza-<i>s</i>-indacene
• Authors of publication: Ai-Jun Cui; Xiao-Jun Peng; Yun-Ling Gao; Jiang-Li Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4697 - o4698
• a: 7.8605 ± 0.0003 Å
• b: 8.0103 ± 0.0003 Å
• c: 11.4271 ± 0.0005 Å
• α: 89.093 ± 0.002°
• β: 85.418 ± 0.001°
• γ: 72.554 ± 0.001°
• Cell volume: 684.19 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes