Information card for entry 2223624

Structure parameters

• Chemical name: 2-[<i>N</i>-(2,4-Difluorophenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
• Formula: C14 H5 F6 N O3
• Calculated formula: C14 H5 F6 N O3
• SMILES: Fc1ccc(c(c1)F)NC(=O)c1c(F)c(F)c(c(c1C(=O)O)F)F
• Title of publication: 2-[<i>N</i>-(2,4-Difluorophenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
• Authors of publication: Guo, Duoli; Nichol, Gary S.; Cain, James P.; Yalkowsky, Samuel H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2644
• a: 7.5293 ± 0.0004 Å
• b: 7.6795 ± 0.0005 Å
• c: 24.1969 ± 0.0015 Å
• α: 89.809 ± 0.005°
• β: 82.747 ± 0.004°
• γ: 68.712 ± 0.004°
• Cell volume: 1291.83 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0847
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes