Information card for entry 2231728

Structure parameters

• Chemical name: 3-[2-(2,6-Dichloroanilino)benzyl]-4-[(4-methoxybenzylidene)amino]- 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C23 H19 Cl2 N5 O S
• Calculated formula: C23 H19 Cl2 N5 O S
• SMILES: Clc1c(Nc2ccccc2CC2=NNC(=S)N2/N=C/c2ccc(OC)cc2)c(Cl)ccc1
• Title of publication: 3-[2-(2,6-Dichloroanilino)benzyl]-4-[(4-methoxybenzylidene)amino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Vinduvahini, M.; Roopashree, K. R.; Bhattacharya, Suman; Krishna, K. Mohan; Devaru, Venkatesh B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2535 - o2536
• a: 7.9438 ± 0.0004 Å
• b: 10.9163 ± 0.0007 Å
• c: 14.0384 ± 0.0008 Å
• α: 75.332 ± 0.005°
• β: 75.807 ± 0.005°
• γ: 88.41 ± 0.005°
• Cell volume: 1140.98 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes