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Information card for entry 2008086
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| Coordinates | 2008086.cif |
|---|---|
| Structure factors | 2008086.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Methyl-4-amino-5-mercapto-1,2,4-triazole derivative of p-nitro phenylaldehyde |
|---|---|
| Formula | C10 H9 N5 O2 S |
| Calculated formula | C10 H9 N5 O2 S |
| SMILES | S=C1NN=C(N1/N=C/c1ccc(N(=O)=O)cc1)C |
| Title of publication | 4-Amino-3-methyl-1,2,4-triazole-5-thione derivative of <i>p</i>-nitrophenylaldehyde |
| Authors of publication | Yuan-Fang Liu; Suchada Chantrapromma; S. Shanmuga Sundara Raj; Hoong-Kun Fun; Yin-Han Zhang; Fu-Xin Xie; Yu-Peng Tian; Shi-Sheng Ni |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 1 |
| Pages of publication | 93 - 94 |
| a | 13.3256 ± 0.0005 Å |
| b | 6.9775 ± 0.0003 Å |
| c | 13.9402 ± 0.0006 Å |
| α | 90° |
| β | 113.881 ± 0.002° |
| γ | 90° |
| Cell volume | 1185.19 ± 0.09 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1853 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections | 0.1687 |
| Weighted residual factors for significantly intense reflections | 0.1301 |
| Goodness-of-fit parameter for all reflections | 1.036 |
| Goodness-of-fit parameter for significantly intense reflections | 1.23 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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