Information card for entry 2232366

Structure parameters

• Chemical name: 4-({(<i>E</i>)-[2-(But-3-en-1-yl)-1-(prop-2-en-1-yl)-4-sulfanyl- 1<i>H</i>-imidazol-5-yl]methylidene}amino)-3-phenyl-1<i>H</i>- 1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C19 H20 N6 S2
• Calculated formula: C19 H20 N6 S2
• SMILES: Sc1c(/C=N/N2C(=S)NN=C2c2ccccc2)n(c(n1)CCC=C)CC=C
• Title of publication: 4-({(<i>E</i>)-[2-(But-3-en-1-yl)-1-(prop-2-en-1-yl)-4-sulfanyl-1<i>H</i>-imidazol-5-yl]methylidene}amino)-3-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Natarajan, Sampath; Mathews, Rita
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2828
• a: 13.384 ± 0.003 Å
• b: 13.892 ± 0.003 Å
• c: 11.349 ± 0.002 Å
• α: 90°
• β: 101.953 ± 0.003°
• γ: 90°
• Cell volume: 2064.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes