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Information card for entry 2006252
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| Coordinates | 2006252.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Diclofenac acid |
|---|---|
| Chemical name | (2-((2,6-Dichlorophenyl)amino-phenyl)acetic acid (HD) |
| Formula | C14 H11 Cl2 N O2 |
| Calculated formula | C14 H11 Cl2 N O2 |
| SMILES | Clc1c(Nc2c(cccc2)CC(=O)O)c(Cl)ccc1 |
| Title of publication | Two Monoclinic Forms of Diclofenac Acid |
| Authors of publication | Carlo Castellari; Stefano Ottani |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 6 |
| Pages of publication | 794 - 797 |
| a | 8.384 ± 0.002 Å |
| b | 10.898 ± 0.002 Å |
| c | 14.822 ± 0.005 Å |
| α | 90° |
| β | 92.76 ± 0.02° |
| γ | 90° |
| Cell volume | 1352.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1569 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for all reflections | 0.1206 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Goodness-of-fit parameter for all reflections | 1.005 |
| Goodness-of-fit parameter for significantly intense reflections | 1.172 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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