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Information card for entry 1551579
Preview
| Coordinates | 1551579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H12 N2 S3 |
|---|---|
| Calculated formula | C9 H12 N2 S3 |
| SMILES | s1cccc1/C(=N/NC(=S)SC)CC |
| Title of publication | Crystal Structure of Methyl-<i>N</i>′-[1-(thiophen-2-yl)propylidene]hydrazinecarbodithioate |
| Authors of publication | OSMAN, Uwaisulqarni M.; TAHIR, M. Ibrahim M.; CROUSE, Karen A.; RAVOOF, Thahira Begum S. A. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2017 |
| Journal volume | 33 |
| Journal issue | 0 |
| Pages of publication | 57 |
| a | 10.178 ± 0.003 Å |
| b | 13.357 ± 0.004 Å |
| c | 8.845 ± 0.003 Å |
| α | 90° |
| β | 98.613 ± 0.005° |
| γ | 90° |
| Cell volume | 1188.9 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551579.cif |
| 216189 | 2019-06-20 | cif/ Adding structures of 1551579 via cif-deposit CGI script. |
1551579.cif |
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Users of the data should acknowledge the original authors of the
structural data.