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Information card for entry 2204667
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| Coordinates | 2204667.cif |
|---|---|
| Structure factors | 2204667.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Benzyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5(4H)-thione |
|---|---|
| Formula | C16 H15 N3 S |
| Calculated formula | C16 H15 N3 S |
| SMILES | S=C1N(C(=NN1)Cc1ccccc1)c1ccc(cc1)C |
| Title of publication | 3-Benzyl-4-(4-methylphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Sema Öztürk Yıldırım; Mehmet Akkurt; Metin Koparır; Ahmet Cansız; Memet Şekerci; Frank W. Heinemann |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 12 |
| Pages of publication | o2281 - o2283 |
| a | 12.3833 ± 0.0012 Å |
| b | 7.2297 ± 0.0005 Å |
| c | 15.8926 ± 0.0015 Å |
| α | 90° |
| β | 95.488 ± 0.007° |
| γ | 90° |
| Cell volume | 1416.3 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0616 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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