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Information card for entry 4118080
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Coordinates | 4118080.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | flufenamic acid |
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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 |
---|---|---|---|
178951 (current) | 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.