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Information card for entry 2242882
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| Coordinates | 2242882.cif |
|---|---|
| Structure factors | 2242882.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Nitro-3-(trifluoromethyl)benzoic acid |
|---|---|
| Formula | C8 H4 F3 N O4 |
| Calculated formula | C8 H4 F3 N O4 |
| SMILES | FC(F)(F)c1cc(ccc1N(=O)=O)C(=O)O |
| Title of publication | Crystallographic and spectroscopic characterization of 4-nitro-2-(trifluoromethyl)benzoic acid and 4-nitro-3-(trifluoromethyl)benzoic acid |
| Authors of publication | Diehl III, George L.; Je, Lisa; Tanski, Joseph M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 524 - 528 |
| a | 6.8986 ± 0.0008 Å |
| b | 17.24 ± 0.002 Å |
| c | 7.6912 ± 0.0009 Å |
| α | 90° |
| β | 107.685 ± 0.002° |
| γ | 90° |
| Cell volume | 871.5 ± 0.18 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1379 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214427 (current) | 2019-03-30 | cif/ hkl/ Adding structures of 2242881, 2242882 via cif-deposit CGI script. |
2242882.cif 2242882.hkl |
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Users of the data should acknowledge the original authors of the
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