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Information card for entry 2238529
Preview
| Coordinates | 2238529.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C5 H9 N5 O S |
|---|---|
| Calculated formula | C5 H9 N5 O S |
| SMILES | S=C(N)N/N=C/c1c[nH]cn1.O |
| Title of publication | (<i>E</i>)-2-[(1<i>H</i>-Imidazol-4-yl)methylidene]hydrazinecarbothioamide monohydrate |
| Authors of publication | Houari, Benayad; Louhibi, Samira; Boukli-Hacene, Leila; Roisnel, Thierry; Taleb, Mustapha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1469 |
| a | 10.8734 ± 0.0005 Å |
| b | 11.2416 ± 0.0005 Å |
| c | 7.0822 ± 0.0003 Å |
| α | 90° |
| β | 75.601 ± 0.002° |
| γ | 90° |
| Cell volume | 838.5 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0337 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2238529.cif |
| 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. |
2238529.cif |
| 88668 | 2013-10-02 | cif/ Adding structures of 2238529 via cif-deposit CGI script. |
2238529.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.