Information card for entry 4118078

Structure parameters

• Common name: flufenamic acid
• Chemical name: 2-[[3-(trifluoromethyl)phenyl]amino]benzoic acid
• Formula: C14 H10 F3 N O2
• Calculated formula: C14 H10 F3 N O2
• SMILES: FC(F)(F)c1cc(Nc2c(C(=O)O)cccc2)ccc1
• Title of publication: Nonamorphism in Flufenamic Acid and a New Record for a Polymorphic Compound with Solved Structures
• Authors of publication: Vilmalí López-Mejías; Jeff W. Kampf; Adam J. Matzger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9872 - 9875
• a: 14.9687 ± 0.0014 Å
• b: 20.641 ± 0.002 Å
• c: 7.9486 ± 0.0008 Å
• α: 90°
• β: 98.316 ± 0.007°
• γ: 90°
• Cell volume: 2430 ± 0.4 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 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: 0.1335
• Residual factor for significantly intense reflections: 0.1011
• Weighted residual factors for significantly intense reflections: 0.2263
• Weighted residual factors for all reflections included in the refinement: 0.2646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No