Information card for entry 2009252

Structure parameters

• Chemical name: 4-(4-Methylphenyl)-3-(4-pyridyl)-1H-1,2,4-triazole-5(4H)-thione
• Formula: C14 H12 N4 S
• Calculated formula: C14 H12 N4 S
• SMILES: S=C1N(C(=NN1)c1ccncc1)c1ccc(cc1)C
• Title of publication: 4-(4-Methylphenyl)-3-(4-pyridyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Lakshmanan Govindasamy; Devadasan Velmurugan; Annamalai Senthilvelan; Il-Hawn Suh
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2098 - 2100
• a: 7.7234 ± 0.0009 Å
• b: 21.356 ± 0.003 Å
• c: 16.252 ± 0.005 Å
• α: 90°
• β: 92.882 ± 0.015°
• γ: 90°
• Cell volume: 2677.2 ± 1 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 4
• 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: 0.078
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes