Information card for entry 2218941

Structure parameters

• Chemical name: 4-[(<i>E</i>)-2,6-Dichlorobenzylideneamino]-3-{1-[4-(2-methylpropyl)phenyl]ethyl}-1<i>H</i>-1,2,4-triazole-5(4H)-thione
• Formula: C21 H22 Cl2 N4 S
• Calculated formula: C21 H22 Cl2 N4 S
• SMILES: S=C1NN=C(N1/N=C/c1c(Cl)cccc1Cl)C(c1ccc(cc1)CC(C)C)C
• Title of publication: 4-[(<i>E</i>)-2,6-Dichlorobenzylideneamino]-3-{1-[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; Chantrapromma, Suchada; Sujith, K. V.; Patil, P. S.; Kalluraya, B.; Muralidharan, A.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1503 - o1504
• a: 8.619 ± 0.0002 Å
• b: 9.4441 ± 0.0002 Å
• c: 14.4244 ± 0.0004 Å
• α: 104.669 ± 0.002°
• β: 95.492 ± 0.002°
• γ: 110.418 ± 0.001°
• Cell volume: 1042.33 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0763
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes