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Information card for entry 1544628
Preview
| Coordinates | 1544628.cif |
|---|---|
| Structure factors | 1544628.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H4 S3 |
|---|---|
| Calculated formula | C7 H4 S3 |
| SMILES | S1SC(=S)c2c1cccc2 |
| Title of publication | A second polymorph of 3<i>H</i>-1,2-benzodithiole-3-thione |
| Authors of publication | Boukebbous, Khaled; Laifa, El Adoui; De Mallmann, Aimery; Taoufik, Mostafa |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161799 |
| a | 4.0062 ± 0.0009 Å |
| b | 10.739 ± 0.002 Å |
| c | 17.178 ± 0.003 Å |
| α | 90° |
| β | 95.237 ± 0.018° |
| γ | 90° |
| Cell volume | 736 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0616 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for all reflections | 0.1012 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0147 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544628.cif 1544628.hkl |
| 188582 | 2016-11-19 | cif/ hkl/ Adding structures of 1544628 via cif-deposit CGI script. |
1544628.cif 1544628.hkl |
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Users of the data should acknowledge the original authors of the
structural data.