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Information card for entry 2006130
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| Coordinates | 2006130.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 2-Sulfobenzoic acid hydrate |
|---|---|
| Chemical name | Hydronium hydrogen 2-sulfobenzoate |
| Formula | C7 H8 O6 S |
| Calculated formula | C7 H8 O6 S |
| SMILES | c1ccc(S(=O)(=O)[O-])c(c1)C(=O)O.[OH3+] |
| Title of publication | Hydronium 2-Carboxybenzenesulfonate |
| Authors of publication | Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 5 |
| Pages of publication | 633 - 634 |
| a | 10.5774 ± 0.0004 Å |
| b | 7.0688 ± 0.0003 Å |
| c | 25.62 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1915.6 ± 0.13 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for all reflections | 0.1121 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Goodness-of-fit parameter for all reflections | 1.032 |
| Goodness-of-fit parameter for significantly intense reflections | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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