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Information card for entry 2003458
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| Coordinates | 2003458.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Potassium 4-sulfonatobenzoic acid |
|---|---|
| Formula | C7 H5 K O5 S |
| Calculated formula | C7 H5 K O5 S |
| SMILES | [K+].S(=O)(=O)([O-])c1ccc(cc1)C(=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 | 6.3113 ± 0.001 Å |
| b | 7.5404 ± 0.001 Å |
| c | 9.8868 ± 0.001 Å |
| α | 103.832 ± 0.01° |
| β | 99.202 ± 0.01° |
| γ | 100.707 ± 0.01° |
| Cell volume | 438.5 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for all reflections | 0.0849 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Goodness-of-fit parameter for all reflections | 1.07 |
| Goodness-of-fit parameter for significantly intense reflections | 1.165 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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