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Information card for entry 2241126
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| Coordinates | 2241126.cif |
|---|---|
| Structure factors | 2241126.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Amino-<i>N</i>-phenyl-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride |
|---|---|
| Formula | C8 H8 Cl N3 S2 |
| Calculated formula | C8 H8 Cl N3 S2 |
| SMILES | s1[s+]c(nc1N)Nc1ccccc1.[Cl-] |
| Title of publication | Crystal structures of 5-amino-<i>N</i>-phenyl-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride and 5-amino-<i>N</i>-(4-chlorophenyl)-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride monohydrate |
| Authors of publication | Yeo, Chien Ing; Tan, Yee Seng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1159 - 1164 |
| a | 6.5702 ± 0.0004 Å |
| b | 10.8637 ± 0.0007 Å |
| c | 14.4964 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1034.7 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0564 |
| Weighted residual factors for all reflections included in the refinement | 0.0581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
2241126.cif 2241126.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241126.cif 2241126.hkl |
| 158377 | 2015-09-26 | cif/ hkl/ Adding structures of 2241126, 2241127 via cif-deposit CGI script. |
2241126.cif 2241126.hkl |
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Users of the data should acknowledge the original authors of the
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