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Information card for entry 1545037
Preview
| Coordinates | 1545037.cif |
|---|---|
| Structure factors | 1545037.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Cyclohexyl-3-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4,5-dihydro-1-<i>H</i>-1,2,4-triazole-5-thione |
|---|---|
| Formula | C14 H21 N5 S |
| Calculated formula | C14 H21 N5 S |
| SMILES | S=C1N(C(=NN1)Cn1nc(cc1C)C)C1CCCCC1 |
| Title of publication | 4-Cyclohexyl-3-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Marzouk, Adel A.; Abdel-Rahman, Hamdy M.; Hawaiz, Farouq E. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x170020 |
| a | 20.7954 ± 0.0006 Å |
| b | 6.2107 ± 0.0002 Å |
| c | 11.7871 ± 0.0003 Å |
| α | 90° |
| β | 90.653 ± 0.001° |
| γ | 90° |
| Cell volume | 1522.25 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190493 (current) | 2017-01-14 | cif/ hkl/ Adding structures of 1545037 via cif-deposit CGI script. |
1545037.cif 1545037.hkl |
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Users of the data should acknowledge the original authors of the
structural data.