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Information card for entry 1519962
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| Coordinates | 1519962.cif |
|---|---|
| External links | PubChem |
| Chemical name | Imidazolium toluene-4-sulphonate |
|---|---|
| Formula | C10 H12 N2 O3 S |
| Calculated formula | C10 H12 N2 O3 S |
| SMILES | c1(ccc(cc1)S(=O)(=O)[O-])C.c1[nH]cc[nH+]1 |
| Title of publication | Imidazolium toluene-4-sulphonate |
| Authors of publication | Callear, Samantha K.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2008 |
| Pages of publication | 565 |
| a | 7.9081 ± 0.0008 Å |
| b | 5.687 ± 0.0006 Å |
| c | 24.117 ± 0.002 Å |
| α | 90° |
| β | 98.322 ± 0.007° |
| γ | 90° |
| Cell volume | 1073.2 ± 0.18 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.1235 |
| Residual factor for significantly intense reflections | 0.0889 |
| Weighted residual factors for significantly intense reflections | 0.1577 |
| Weighted residual factors for all reflections included in the refinement | 0.1697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.195 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519962.cif |
| 255804 | 2020-09-02 | cif/1/51/99/ Fixing systematic chemical name of entry 1519962 according to the publication title. |
1519962.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519962.cif |
| 137346 | 2015-05-26 | cif/ Adding structures of 1519962 via cif-deposit CGI script. |
1519962.cif |
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Users of the data should acknowledge the original authors of the
structural data.