Information card for entry 2230969

Structure parameters

• Chemical name: 2-Amino-3,4,5,6-tetrafluorobenzoic acid
• Formula: C7 H3 F4 N O2
• Calculated formula: C7 H3 F4 N O2
• SMILES: OC(=O)c1c(N)c(F)c(c(c1F)F)F
• Title of publication: 2-Amino-3,4,5,6-tetrafluorobenzoic acid
• Authors of publication: Liao, Xiao-Jian; Guo, Wei; Xu, Shi-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1732
• a: 11.0367 ± 0.0011 Å
• b: 11.3664 ± 0.0011 Å
• c: 12.5702 ± 0.0012 Å
• α: 80.378 ± 0.008°
• β: 79.764 ± 0.008°
• γ: 82.011 ± 0.008°
• Cell volume: 1520.2 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No