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Information card for entry 2003456
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| Coordinates | 2003456.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Potassium 4-Sulfonatobenzoic acid dihydrate |
|---|---|
| Formula | C7 H9 K O7 S |
| Calculated formula | C7 H9 K O7 S |
| SMILES | [K+].S(=O)(=O)([O-])c1ccc(cc1)C(=O)O.O.O |
| Title of publication | Three Polymorphs of Potassium 4-Sulfonatobenzoic Acid |
| Authors of publication | Kariuki, B. M.; Jones, W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 5 |
| Pages of publication | 867 - 871 |
| a | 8.6449 ± 0.001 Å |
| b | 9.9416 ± 0.001 Å |
| c | 12.892 ± 0.002 Å |
| α | 90° |
| β | 94.96 ± 0.09° |
| γ | 90° |
| Cell volume | 1103.8 ± 0.3 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/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0583 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for all reflections | 0.0859 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Goodness-of-fit parameter for all reflections | 1.063 |
| Goodness-of-fit parameter for significantly intense reflections | 1.221 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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