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Information card for entry 2242767
Preview
| Coordinates | 2242767.cif |
|---|---|
| Structure factors | 2242767.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-{2-[4-(Diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium 4-methoxybenzene-1-sulfonate monohydrate |
|---|---|
| Formula | C25 H32 N2 O5 S |
| Calculated formula | C25 H32 N2 O5 S |
| SMILES | C[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(CC)CC.COc1ccc(cc1)S(=O)(=O)[O-].O |
| Title of publication | Crystal structures of two stilbazole derivatives: bis{(<i>E</i>)-4-[4-(diethylamino)styryl]-1-methylpyridin-1-ium} tetraiodidocadmium(II) and (<i>E</i>)-4-[4-(diethylamino)styryl]-1-methylpyridin-1-ium 4-methoxybenzenesulfonate monohydrate |
| Authors of publication | Antony, Priya; Inglebert, S. Antony; Ramaclus, Jerald V.; Sundaram, S. John; Sagayaraj, P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1891 - 1894 |
| a | 8.2481 ± 0.0006 Å |
| b | 9.7963 ± 0.0009 Å |
| c | 15.5409 ± 0.0014 Å |
| α | 94.283 ± 0.005° |
| β | 101.647 ± 0.005° |
| γ | 99.112 ± 0.005° |
| Cell volume | 1206.93 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1565 |
| Residual factor for significantly intense reflections | 0.0798 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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. |
2242767.cif 2242767.hkl |
| 212314 | 2018-12-04 | cif/ hkl/ Adding structures of 2242766, 2242767 via cif-deposit CGI script. |
2242767.cif 2242767.hkl |
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Users of the data should acknowledge the original authors of the
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