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Information card for entry 2022838
Preview
| Coordinates | 2022838.cif |
|---|---|
| Structure factors | 2022838.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-5-{(1<i>E</i>)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium chloride monohydrate |
|---|---|
| Formula | C7 H14 Cl N5 O S2 |
| Calculated formula | C7 H14 Cl N5 O S2 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium chloride monohydrate |
| Authors of publication | Huseynov, Elnur Z.; Akkurt, Mehmet; Brito, Ivan; Bhattarai, Ajaya; Naghiyev, Farid N.; Asadov, Khammed A.; Maharramov, Abel M. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 9 |
| a | 6.3279 ± 0.0004 Å |
| b | 7.7816 ± 0.0006 Å |
| c | 14.1342 ± 0.001 Å |
| α | 77.191 ± 0.003° |
| β | 83.66 ± 0.003° |
| γ | 67.86 ± 0.002° |
| Cell volume | 628.35 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285800 (current) | 2023-08-17 | cif/ hkl/ Adding structures of 2022838 via cif-deposit CGI script. |
2022838.cif 2022838.hkl |
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Users of the data should acknowledge the original authors of the
structural data.