Information card for entry 2203549

Structure parameters

• Chemical name: 4-(2,4-Dichlorobenzylamino)-3-phenyl-5-p-tolyl-4H- 1,2,4-triazole
• Formula: C22 H18 Cl2 N4
• Calculated formula: C22 H18 Cl2 N4
• SMILES: Clc1cc(Cl)ccc1CNn1c(nnc1c1ccccc1)c1ccc(cc1)C
• Title of publication: 4-(2,4-Dichlorobenzylamino)-3-phenyl-5-<i>p</i>-tolyl-4<i>H</i>-1,2,4-triazole
• Authors of publication: Petek, Hande; Şenel, İsmet; Bekircan, Olcay; Aǧar, Erbil; Şaşmaz, Selami
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o831 - o832
• a: 6.2604 ± 0.0012 Å
• b: 11.952 ± 0.003 Å
• c: 14.775 ± 0.003 Å
• α: 113.152 ± 0.016°
• β: 91.984 ± 0.015°
• γ: 95.864 ± 0.017°
• Cell volume: 1007.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2289
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes