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Information card for entry 2240770
Preview
| Coordinates | 2240770.cif |
|---|---|
| Structure factors | 2240770.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Amino-3-(3-methyl-5-phenyl-1<i>H</i>-pyrazol-1-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C12 H12 N6 S |
| Calculated formula | C12 H12 N6 S |
| SMILES | S=C1NN=C(n2nc(cc2c2ccccc2)C)N1N |
| Title of publication | Crystal structure of 4-amino-3-(3-methyl-5-phenyl-1<i>H</i>-pyrazol-1-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o417 |
| a | 11.3278 ± 0.0004 Å |
| b | 8.397 ± 0.0003 Å |
| c | 15.4427 ± 0.0005 Å |
| α | 90° |
| β | 109.053 ± 0.001° |
| γ | 90° |
| Cell volume | 1388.43 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240770.cif 2240770.hkl |
| 181907 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240770.cif 2240770.hkl |
| 137304 | 2015-05-24 | cif/ hkl/ Adding structures of 2240770 via cif-deposit CGI script. |
2240770.cif 2240770.hkl |
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Users of the data should acknowledge the original authors of the
structural data.