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Information card for entry 2241680
Preview
| Coordinates | 2241680.cif |
|---|---|
| Structure factors | 2241680.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Phenyl 2,4,5-trichlorobenzenesulfonate |
|---|---|
| Formula | C12 H7 Cl3 O3 S |
| Calculated formula | C12 H7 Cl3 O3 S |
| SMILES | Clc1cc(S(=O)(=O)Oc2ccccc2)c(Cl)cc1Cl |
| Title of publication | Crystal structure of phenyl 2,4,5-trichlorobenzenesulfonate |
| Authors of publication | Riley, Sean; Staples, Richard J.; Biros, Shannon M.; Ngassa, Felix N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 6 |
| Pages of publication | 789 - 792 |
| a | 12.3401 ± 0.0011 Å |
| b | 6.5421 ± 0.0006 Å |
| c | 16.135 ± 0.0014 Å |
| α | 90° |
| β | 92.1159 ± 0.001° |
| γ | 90° |
| Cell volume | 1301.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241680.cif 2241680.hkl |
| 182822 | 2016-05-07 | cif/ hkl/ Adding structures of 2241680 via cif-deposit CGI script. |
2241680.cif 2241680.hkl |
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Users of the data should acknowledge the original authors of the
structural data.