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Information card for entry 7225367
Preview
| Coordinates | 7225367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-ethyl-5-iodothiazole-2-thione |
|---|---|
| Formula | C5 H6 I N S2 |
| Calculated formula | C5 H6 I N S2 |
| SMILES | IC1SC(=S)N(C=1)CC |
| Title of publication | CS⋯I halogen bonding interactions in crystalline iodinated dithiole-2-thiones and thiazole-2-thiones |
| Authors of publication | Le Gal, Yann; Lorcy, Dominique; Jeannin, Olivier; Barrière, Frédéric; Dorcet, Vincent; Lieffrig, Julien; Fourmigué, Marc |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 29 |
| Pages of publication | 5474 |
| a | 6.9028 ± 0.0013 Å |
| b | 15.231 ± 0.003 Å |
| c | 8.4906 ± 0.0016 Å |
| α | 90° |
| β | 108.101 ± 0.006° |
| γ | 90° |
| Cell volume | 848.5 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0316 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0715 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225367.cif |
| 185263 | 2016-08-07 | cif/ Updating files of 7225364, 7225365, 7225366, 7225367 Original log message: Adding full bibliography for 7225364--7225367.cif. |
7225367.cif |
| 183159 | 2016-05-31 | cif/ Adding structures of 7225364, 7225365, 7225366, 7225367 via cif-deposit CGI script. |
7225367.cif |
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Users of the data should acknowledge the original authors of the
structural data.