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Information card for entry 2203410
Preview
| Coordinates | 2203410.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4-Amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5(4H)-thione |
|---|---|
| Formula | C9 H10 N4 O S |
| Calculated formula | C9 H10 N4 O S |
| SMILES | S=C1N(N)C(=NN1)COc1ccccc1 |
| Title of publication | 4-Amino-3-(phenoxymethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Zhang, Shu-Sheng; Meng, Xiang-Tao; Li, Xue-Mei; Wang, Wei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 4 |
| Pages of publication | o595 - o596 |
| a | 11.251 ± 0.002 Å |
| b | 6.0066 ± 0.0012 Å |
| c | 15.148 ± 0.003 Å |
| α | 90° |
| β | 100.69 ± 0.03° |
| γ | 90° |
| Cell volume | 1005.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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