Information card for entry 2219198

Structure parameters

• Chemical name: (<i>E</i>)-3-Ethyl-4-(2-methylbenzylideneamino)-1<i>H</i>-1,2,4-triazole- 5(4<i>H</i>)-thione
• Formula: C12 H14 N4 S
• Calculated formula: C12 H14 N4 S
• SMILES: S=C1NN=C(N1/N=C/c1c(cccc1)C)CC
• Title of publication: 3-Ethyl-4-[(<i>E</i>)-2-methylbenzylideneamino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Wang, Shan-Heng; Xu, Ying-Li; Xie, Pei-Jin; Wang, Wen-Long; Shan, Shang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1400
• a: 7.7255 ± 0.0015 Å
• b: 15.411 ± 0.003 Å
• c: 10.685 ± 0.002 Å
• α: 90°
• β: 101.032 ± 0.012°
• γ: 90°
• Cell volume: 1248.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0876
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes