Information card for entry 8102253

Structure parameters

• Formula: C18 H18 N4 O S
• Calculated formula: C18 H18 N4 O S
• SMILES: S=C1NN=C(N1N=C(c1ccccc1)C)c1c(OCC)cccc1
• Title of publication: Crystal structure of 3-(2-ethoxyphenyl)-4-(1-phenylethylidene)amino-1H-1,2,4-triazole-5-thione, C18H18N4OS
• Authors of publication: Wen-Xuan Cai; Xiao-Xia Ye; Li-Xue Zhang; Zhen-Fei Chen; An-Jiang Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 3
• Pages of publication: 303
• a: 7.778 ± 0.002 Å
• b: 15.453 ± 0.005 Å
• c: 14.621 ± 0.004 Å
• α: 90°
• β: 91.108 ± 0.006°
• γ: 90°
• Cell volume: 1757 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0927
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No