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Information card for entry 2203662
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| Coordinates | 2203662.cif |
|---|---|
| Structure factors | 2203662.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-Diphenyl-1-methyl-1H-1,2,4-triazole |
|---|---|
| Formula | C15 H13 N3 |
| Calculated formula | C15 H13 N3 |
| SMILES | c1(ccccc1)c1nc(c2ccccc2)n(C)n1 |
| Title of publication | 1-Methyl-3,5-diphenyl-1<i>H</i>-1,2,4-triazole |
| Authors of publication | Yazıcı, Serap; Işık, Şamil; Aǧar, Erbil; Alpay Karaoǧlu, Şengül; Bekircan, Olcay; Kolaylı, Sevgi; Şenel, I̧smet; Orhan Büyükgüngör |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 5 |
| Pages of publication | o815 - o816 |
| a | 7.0796 ± 0.0012 Å |
| b | 7.0238 ± 0.0011 Å |
| c | 25.238 ± 0.004 Å |
| α | 86.954 ± 0.014° |
| β | 85.952 ± 0.014° |
| γ | 82.653 ± 0.013° |
| Cell volume | 1240.3 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.158 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.72 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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