Information card for entry 2204895

Structure parameters

• Chemical name: 4-(2,6-Dichlorobenzylamino)-3,5-diphenyl-4H-1,2,4-triazole
• Formula: C21 H16 Cl2 N4
• Calculated formula: C21 H16 Cl2 N4
• SMILES: c1cc(c2n(NCc3c(Cl)cccc3Cl)c(c3ccccc3)nn2)ccc1
• Title of publication: 4-(2,6-Dichlorobenzylamino)-3,5-diphenyl-4<i>H</i>-1,2,4-triazole
• Authors of publication: Atalay, Şehriman; Yavuz, Metin; Bekircan, Olcay; Alpay Karaoǧlu, Şengül; Şahinbaş, Esra; Şaşmaz, Selami
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o90 - o92
• a: 23.5075 ± 0.0013 Å
• b: 13.9199 ± 0.001 Å
• c: 11.531 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3773 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes