Information card for entry 2236575

Structure parameters

• Formula: C8 H3 F4 N O3
• Calculated formula: C8 H3 F4 N O3
• SMILES: NC(=O)c1c(C(=O)O)c(F)c(c(c1F)F)F
• Title of publication: 2-Carbamoyl-3,4,5,6-tetrafluorobenzoic acid
• Authors of publication: Lu, Tao; Liao, Xiao-Jian; Liang, Yuan-Wei; Xu, Shi-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2864
• a: 14.5872 ± 0.0006 Å
• b: 6.9193 ± 0.0003 Å
• c: 8.6129 ± 0.0004 Å
• α: 90°
• β: 100.086 ± 0.004°
• γ: 90°
• Cell volume: 855.89 ± 0.07 ų
• Cell temperature: 268 K
• Ambient diffraction temperature: 268 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: 0.0373
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes