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Information card for entry 2242578
Preview
| Coordinates | 2242578.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-3-[(2,3-Dichlorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide |
|---|---|
| Formula | C16 H14 Br Cl2 N3 S |
| Calculated formula | C16 H14 Br Cl2 N3 S |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-[(2,3-dichlorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide |
| Authors of publication | Akkurt, Mehmet; Duruskari, Gulnara Sh.; Toze, Flavien A. A.; Khalilov, Ali N.; Huseynova, Afat T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 1168 - 1172 |
| a | 11.2586 ± 0.0008 Å |
| b | 6.8886 ± 0.0005 Å |
| c | 23.0145 ± 0.0016 Å |
| α | 90° |
| β | 93.678 ± 0.002° |
| γ | 90° |
| Cell volume | 1781.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1007 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| 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. |
2242578.cif |
| 209277 | 2018-07-26 | cif/ Adding structures of 2242578 via cif-deposit CGI script. |
2242578.cif |
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Users of the data should acknowledge the original authors of the
structural data.