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Information card for entry 2243189
Preview
| Coordinates | 2243189.cif |
|---|---|
| Structure factors | 2243189.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-5-Phenyl-3-[(pyridin-4-ylmethylidene)amino]thiazolidin-2-iminium bromide monohydrate |
|---|---|
| Formula | C15 H17 Br N4 O S |
| Calculated formula | C15 H17 Br N4 O S |
| SMILES | [Br-].O.S1[C@@H](C[N+](/N=C/c2ccncc2)=C1N)c1ccccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-5-phenyl-3-[(pyridin-4-ylmethylidene)amino]thiazolidin-2-iminium bromide monohydrate |
| Authors of publication | Akkurt, Mehmet; Maharramov, Abel M.; Duruskari, Gulnara Sh.; Toze, Flavien A. A.; Khalilov, Ali N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1290 - 1294 |
| a | 5.8515 ± 0.0008 Å |
| b | 7.5304 ± 0.001 Å |
| c | 18.859 ± 0.003 Å |
| α | 90° |
| β | 93.979 ± 0.005° |
| γ | 90° |
| Cell volume | 829 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0849 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227657 (current) | 2019-11-12 | cif/ hkl/ Adding structures of 2243189 via cif-deposit CGI script. |
2243189.cif 2243189.hkl |
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Users of the data should acknowledge the original authors of the
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