Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239848
Preview
| Coordinates | 2239848.cif |
|---|---|
| Structure factors | 2239848.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-5-methylsulfanyl-1,3,4-thiadiazol-3-ium chloride monohydrate |
|---|---|
| Formula | C3 H8 Cl N3 O S2 |
| Calculated formula | C3 H8 Cl N3 O S2 |
| SMILES | S(c1sc([nH+]n1)N)C.[Cl-].O |
| Title of publication | Crystal structure of 2-amino-5-methylsulfanyl-1,3,4-thiadiazol-3-ium chloride monohydrate |
| Authors of publication | Soudani, Sarra; Aubert, Emmanuel; Jelsch, Christian; Ben Nasr, Cherif |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o913 - o914 |
| a | 13.3826 ± 0.0002 Å |
| b | 9.4258 ± 0.0001 Å |
| c | 13.5762 ± 0.0002 Å |
| α | 90° |
| β | 99.453 ± 0.001° |
| γ | 90° |
| Cell volume | 1689.27 ± 0.04 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0231 |
| Residual factor for significantly intense reflections | 0.0204 |
| Weighted residual factors for significantly intense reflections | 0.0531 |
| Weighted residual factors for all reflections included in the refinement | 0.0542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239848.cif 2239848.hkl |
| 181898 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239848.cif 2239848.hkl |
| 181317 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/98. |
2239848.cif 2239848.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239848.cif 2239848.hkl |
| 121830 | 2014-08-10 | cif/ hkl/ Adding structures of 2239848 via cif-deposit CGI script. |
2239848.cif 2239848.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.