Information card for entry 8102358

Structure parameters

• Formula: C17 H15 F N4 O S
• Calculated formula: C17 H15 F N4 O S
• SMILES: S=C1NN=C(N1N=Cc1ccccc1F)c1c(OCC)cccc1
• Title of publication: Crystal structure of (E)-3-(2-ethoxyphenyl)-4-(2-fluorobenzylidene-amino)-1H-1,2,4-triazole-5(4H)-thione, C17H15FN4OS
• Authors of publication: Qi-Chun Ding; Yu-Lin Huang; Jian-Yu Jin; Li-Xue Zhang; Chang-Feng Zhou; Mao-Lin Hu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 1
• Pages of publication: 105
• a: 8.7787 ± 0.0011 Å
• b: 10.7897 ± 0.0013 Å
• c: 17.948 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1700 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1014
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.1872
• 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