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Information card for entry 1551762
Preview
| Coordinates | 1551762.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 N2 S3 |
|---|---|
| Calculated formula | C13 H14 N2 S3 |
| SMILES | S=C1N(C(=S)C(C(=S)N1C)(C)c1ccccc1)C |
| Title of publication | Crystal Structure of 1,3,5-Trimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrithione |
| Authors of publication | TAKECHI, Haruko; KUBO, Kanji; TAKAHASHI, Hajime; MATSUMOTO, Taisuke |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2010 |
| Journal volume | 26 |
| Pages of publication | 5 |
| a | 8.875 ± 0.003 Å |
| b | 11.682 ± 0.004 Å |
| c | 13.957 ± 0.004 Å |
| α | 80.248 ± 0.011° |
| β | 80.896 ± 0.011° |
| γ | 75.404 ± 0.01° |
| Cell volume | 1369.9 ± 0.8 Å3 |
| Cell temperature | 123.1 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 significantly intense reflections | 0.0372 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.7107 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. |
1551762.cif |
| 216374 | 2019-06-20 | cif/ Adding structures of 1551762 via cif-deposit CGI script. |
1551762.cif |
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Users of the data should acknowledge the original authors of the
structural data.