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Information card for entry 2204940
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| Coordinates | 2204940.cif |
|---|---|
| Structure factors | 2204940.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione |
|---|---|
| Formula | C10 H11 N3 O S |
| Calculated formula | C10 H11 N3 O S |
| SMILES | S=C1NN=C(N1CC)c1c(O)cccc1 |
| Title of publication | 4-Ethyl-5-(2-hydroxyphenyl)-2<i>H</i>-1,2,4-triazole-3(4<i>H</i>)-thione |
| Authors of publication | Dege, Necmi; Özdemir, Namık; Çetin, Ahmet; Cansız, Ahmet; Şekerci, Memet; Dinçer, Muharrem |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 1 |
| Pages of publication | o17 - o19 |
| a | 9.7879 ± 0.0008 Å |
| b | 7.9071 ± 0.0005 Å |
| c | 13.8045 ± 0.001 Å |
| α | 90° |
| β | 102.266 ± 0.006° |
| γ | 90° |
| Cell volume | 1043.99 ± 0.13 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 | 0.0361 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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