Information card for entry 2206048

Structure parameters

• Chemical name: 3,5-Diphenyl-4-(3,4,5-trimethoxybenzylamino)-4H-1,2,4-triazole
• Formula: C24 H24 N4 O3
• Calculated formula: C24 H24 N4 O3
• SMILES: COc1c(OC)cc(cc1OC)CNn1c(c2ccccc2)nnc1c1ccccc1
• Title of publication: 3,5-Diphenyl-4-(3,4,5-trimethoxybenzylamino)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Ocak Ískeleli, Nazan; Çoruh, Ufuk; Bekircan, Olcay; Ağar, Ayşen; Şaşmaz, Selami; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1659 - o1661
• a: 14.4453 ± 0.0012 Å
• b: 6.3267 ± 0.0005 Å
• c: 24.4965 ± 0.0019 Å
• α: 90°
• β: 104.517 ± 0.006°
• γ: 90°
• Cell volume: 2167.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes