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Information card for entry 4118083
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| Coordinates | 4118083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| 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 | 10.8813 ± 0.0008 Å |
| b | 10.2374 ± 0.0007 Å |
| c | 11.7487 ± 0.001 Å |
| α | 90° |
| β | 111.318 ± 0.008° |
| γ | 90° |
| Cell volume | 1219.21 ± 0.17 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 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 | 0.1065 |
| Residual factor for significantly intense reflections | 0.0736 |
| Weighted residual factors for significantly intense reflections | 0.1494 |
| Weighted residual factors for all reflections included in the refinement | 0.1847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4118083.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. |
4118083.cif |
| 75228 | 2013-03-08 | cif/ Adding structures of 4118083 via cif-deposit CGI script. |
4118083.cif |
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Users of the data should acknowledge the original authors of the
structural data.