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Information card for entry 1543755
Preview
| Coordinates | 1543755.cif |
|---|---|
| Structure factors | 1543755.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Methyl-7<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-thione |
|---|---|
| Formula | C6 H7 N5 S |
| Calculated formula | C6 H7 N5 S |
| SMILES | C1(=S)CC(=Nn2cnnc2N1)C |
| Title of publication | 6-Methyl-7H-1,2,4-triazolo[4,3-b][1,2,4]triazepin-8(9H)-thione |
| Authors of publication | El Bakri, Youness; Harmaoui, Abdallah; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 8 |
| Pages of publication | x161229 |
| a | 6.238 ± 0.002 Å |
| b | 7.234 ± 0.003 Å |
| c | 10.887 ± 0.004 Å |
| α | 103.331 ± 0.015° |
| β | 92.329 ± 0.016° |
| γ | 113.846 ± 0.015° |
| Cell volume | 432.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0443 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| 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. |
1543755.cif 1543755.hkl |
| 300370 | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1543755.cif 1543755.hkl |
| 184767 | 2016-08-02 | cif/ hkl/ Adding structures of 1543755 via cif-deposit CGI script. |
1543755.cif 1543755.hkl |
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Users of the data should acknowledge the original authors of the
structural data.