Information card for entry 2238105

Structure parameters

• Chemical name: 10-(3,5-Dinitrophenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5<i>H</i>-dipyrrolo[1,2-<i>c</i>:2',1'-<i>f</i>][1,3,2]diazaborinin-4-ium-5-uide
• Formula: C19 H17 B F2 N4 O4
• Calculated formula: C19 H17 B F2 N4 O4
• SMILES: [B]1([n]2c(=C(c3cc(N(=O)=O)cc(N(=O)=O)c3)c3n1c(cc3C)C)c(C)cc2C)(F)F
• Title of publication: 10-(3,5-Dinitrophenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5<i>H</i>-dipyrrolo[1,2-<i>c</i>:2',1'-<i>f</i>][1,3,2]diazaborinin-4-ium-5-uide
• Authors of publication: Cui, Ai-Jun; Wang, Yan; He, Jie; Li, Xiang; He, Ming-Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o647
• a: 29.016 ± 0.003 Å
• b: 9.1763 ± 0.0009 Å
• c: 16.8294 ± 0.0016 Å
• α: 90°
• β: 121.086 ± 0.002°
• γ: 90°
• Cell volume: 3837.5 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes