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Information card for entry 4118080
Preview
| Coordinates | 4118080.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 | OC(=O)c1ccccc1Nc1cc(ccc1)C(F)(F)F |
| 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 | 8.6485 ± 0.0002 Å |
| b | 11.5115 ± 0.0002 Å |
| c | 38.895 ± 0.003 Å |
| α | 87.914 ± 0.006° |
| β | 85.91 ± 0.006° |
| γ | 72.26 ± 0.005° |
| Cell volume | 3678.3 ± 0.3 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 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 | 0.1818 |
| Residual factor for significantly intense reflections | 0.1613 |
| Weighted residual factors for significantly intense reflections | 0.3923 |
| Weighted residual factors for all reflections included in the refinement | 0.3995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118080.cif |
| 178951 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/80. |
4118080.cif |
| 75225 | 2013-03-08 | cif/ Adding structures of 4118080 via cif-deposit CGI script. |
4118080.cif |
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Users of the data should acknowledge the original authors of the
structural data.