Information card for entry 8102305

Structure parameters

• Formula: C18 H18 N4 O S
• Calculated formula: C18 H18 N4 O S
• SMILES: S=C1NN=C(N1N=Cc1ccc(cc1)C)c1c(OCC)cccc1
• Title of publication: Crystal structure of (E)-3-(2-ethoxyphenyl)- 4-(4-methylbenzylidene- amino)-1H-1,2,4-triazole-5(4H)-thione, C18H18N4OS
• Authors of publication: Qi-Chun Ding; Jian-Yu Jin; Li-Xue Zhang; Chang-Feng Zhou; Xiao-Qing Cai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 3
• Pages of publication: 287
• a: 8.304 ± 0.004 Å
• b: 13.779 ± 0.007 Å
• c: 15.104 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1728.2 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.284
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No