Information card for entry 8102353

Structure parameters

• Formula: C17 H16 N4 O S
• Calculated formula: C17 H16 N4 O S
• SMILES: S=C1NN=C(N1/N=C/c1ccccc1)c1c(cccc1)OCC
• Title of publication: Crystal structure of (E)-4-(benzylideneamino)-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5(4H)-thione, C17H16N4OS
• Authors of publication: Qi-Chun Ding; Yu-Lin Huang; Yun-Ti Sun; Jing Zhang; Li-Xue Zhang; Xiao-Dan Fu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 1
• Pages of publication: 101
• a: 7.9578 ± 0.0009 Å
• b: 15.4656 ± 0.0018 Å
• c: 13.9638 ± 0.0016 Å
• α: 90°
• β: 92.177 ± 0.002°
• γ: 90°
• Cell volume: 1717.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No