Information card for entry 2205503

Structure parameters

• Chemical name: 3-(2,4-Dichlorophenyl)-4-[(1E)-(2,4-dichlorophenyl)methyleneamino]- 4,5-dihydro-1H-1,2,4-triazole-5-thione dimethylformamide solvate
• Formula: C18 H15 Cl4 N5 O S
• Calculated formula: C18 H15 Cl4 N5 O S
• SMILES: S=C1N(/N=C/c2c(Cl)cc(Cl)cc2)C(=NN1)c1ccc(Cl)cc1Cl.C(=O)N(C)C
• Title of publication: 3-(2,4-Dichlorophenyl)-4-[(1<i>E</i>)-(2,4-dichlorophenyl)methyleneamino]-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione dimethylformamide solvate
• Authors of publication: Fang, Xiao-Niu; Zhong, Fan; Dai, Mei-Zhen; Hu, Rong-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o863 - o865
• a: 11.3496 ± 0.0019 Å
• b: 18.016 ± 0.003 Å
• c: 10.9165 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2232.1 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.0388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes