Information card for entry 2221962

Structure parameters

• Common name: 4-{[(<i>E</i>)-(4-Chlorophenyl)methylidene]amino}-3-{2-[4-(2- methylpropyl)phenyl]ethyl}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Chemical name: 4-{[(<i>E</i>)-(4-Chlorophenyl)methylidene]amino}-5-{2-[4-(2-methylpropyl)\ phenyl]ethyl}-4<i>H</i>-1,2,4-triazole-3-thiol
• Formula: C21 H23 Cl N4 S
• Calculated formula: C21 H23 Cl N4 S
• Title of publication: 4-{[(<i>E</i>)-(4-Chlorophenyl)methylidene]amino}-3-{2-[4-(2-methylpropyl)phenyl]ethyl}-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, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1242 - o1243
• a: 13.1781 ± 0.0002 Å
• b: 23.7731 ± 0.0004 Å
• c: 30.855 ± 0.0005 Å
• α: 92.861 ± 0.001°
• β: 101.52 ± 0.001°
• γ: 92.254 ± 0.001°
• Cell volume: 9447.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes