Information card for entry 2237848

Structure parameters

• Chemical name: 3-{[5-(4-Chlorophenyl)-3-methyl-1<i>H</i>-pyrazol-1-yl]methyl}-4-<i>m</i>-tolyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C20 H18 Cl N5 S
• Calculated formula: C20 H18 Cl N5 S
• SMILES: S=C1N(C(=NN1)Cn1nc(cc1c1ccc(Cl)cc1)C)c1cc(ccc1)C
• Title of publication: 3-{[5-(4-Chlorophenyl)-3-methyl-1<i>H</i>-pyrazol-1-yl]methyl}-4-<i>m</i>-tolyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Farrukh, Muhammad A.; Ahmed, Maqsood; Mohamed, Shaaban K.; Marzouk, Adel A.; El-Moghazy, Samir M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o936 - o937
• a: 8.328 ± 0.005 Å
• b: 16.407 ± 0.005 Å
• c: 14.759 ± 0.005 Å
• α: 90°
• β: 99.509 ± 0.005°
• γ: 90°
• Cell volume: 1988.9 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes