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Information card for entry 1544355
Preview
| Coordinates | 1544355.cif |
|---|---|
| Structure factors | 1544355.hkl |
| Original paper (by DOI) | HTML |
| Formula | C7 H4 S3 |
|---|---|
| Calculated formula | C7 H4 S3 |
| SMILES | S1SC(=S)c2c1cccc2 |
| Title of publication | 3<i>H</i>-1,2-Benzodithiole-3-thione |
| Authors of publication | Boukebbous, Khaled; Laifa, El Adoui; De Mallmann, Aimery |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161688 |
| a | 13.1921 ± 0.0009 Å |
| b | 7.5999 ± 0.0005 Å |
| c | 15.2507 ± 0.0011 Å |
| α | 90° |
| β | 105.223 ± 0.007° |
| γ | 90° |
| Cell volume | 1475.36 ± 0.18 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0626 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for all reflections | 0.1737 |
| Weighted residual factors for significantly intense reflections | 0.1688 |
| Weighted residual factors for all reflections included in the refinement | 0.1737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0434 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187574 (current) | 2016-10-26 | cif/ hkl/ Adding structures of 1544355 via cif-deposit CGI script. |
1544355.cif 1544355.hkl |
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Users of the data should acknowledge the original authors of the
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