Information card for entry 2220296

Structure parameters

• Chemical name: 3-[1-(4-Isobutylphenyl)ethyl]-4-[(<i>E</i>)-4-methylbenzylideneamino]- 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C22 H26 N4 S
• Calculated formula: C22 H26 N4 S
• SMILES: S=C1NN=C(N1/N=C/c1ccc(cc1)C)C(c1ccc(cc1)CC(C)C)C
• Title of publication: 3-[1-(4-Isobutylphenyl)ethyl]-4-[(<i>E</i>)-4-methylbenzylideneamino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Sujith, K. V.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2313 - o2314
• a: 7.7614 ± 0.0002 Å
• b: 10.7649 ± 0.0002 Å
• c: 12.9552 ± 0.0002 Å
• α: 85.9 ± 0.001°
• β: 78.575 ± 0.001°
• γ: 72.542 ± 0.001°
• Cell volume: 1012.01 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes