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Information card for entry 8104892
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| Coordinates | 8104892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | benzenesulphonic acid |
|---|---|
| Chemical name | benzenesulphonic acid |
| Formula | C6 H6 O3 S |
| Calculated formula | C6 H6 O3 S |
| SMILES | S(=O)(=O)(O)c1ccccc1 |
| Title of publication | Crystal structure of benzenesulphonic acid |
| Authors of publication | Manana, Pholani; Hosten, Eric C.; Betz, Richard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 97 - 99 |
| a | 15.3524 ± 0.0008 Å |
| b | 5.718 ± 0.0003 Å |
| c | 15.3395 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1346.58 ± 0.13 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0286 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0645 |
| Weighted residual factors for all reflections included in the refinement | 0.0663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274029 (current) | 2022-03-28 | cif/ Adding structures of 8104892 via cif-deposit CGI script. |
8104892.cif |
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Users of the data should acknowledge the original authors of the
structural data.