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Information card for entry 2244162
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| Coordinates | 2244162.cif |
|---|---|
| Structure factors | 2244162.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Phenyl-5<i>H</i>-1,4,2-dithiazole-5-thione |
|---|---|
| Formula | C8 H5 N S3 |
| Calculated formula | C8 H5 N S3 |
| SMILES | S1N=C(SC1=S)c1ccccc1 |
| Title of publication | Synthesis and crystal structure of 3-phenyl-1,4,2-dithiazole-5-thione |
| Authors of publication | Schriver, Melbourne J.; George, Tanner; Masuda, Jason D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 10 |
| a | 5.7955 ± 0.0004 Å |
| b | 7.3789 ± 0.0005 Å |
| c | 10.0344 ± 0.0007 Å |
| α | 89.459 ± 0.003° |
| β | 89.719 ± 0.002° |
| γ | 78.956 ± 0.002° |
| Cell volume | 421.15 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277823 (current) | 2022-09-14 | cif/ hkl/ Adding structures of 2244162 via cif-deposit CGI script. |
2244162.cif 2244162.hkl |
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