Information card for entry 2227206

Structure parameters

• Chemical name: 3,5-Bis(4-methoxyphenyl)-4<i>H</i>-1,2,4-triazol-4-amine
• Formula: C16 H16 N4 O2
• Calculated formula: C16 H16 N4 O2
• SMILES: COc1ccc(cc1)c1nnc(n1N)c1ccc(cc1)OC
• Title of publication: 3,5-Bis(4-methoxyphenyl)-4<i>H</i>-1,2,4-triazol-4-amine
• Authors of publication: Yang, Hui; Huang, Zhan-Dong; Yang, Guang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2236
• a: 11.2232 ± 0.0009 Å
• b: 7.2386 ± 0.0006 Å
• c: 17.9766 ± 0.0014 Å
• α: 90°
• β: 107.147 ± 0.001°
• γ: 90°
• Cell volume: 1395.51 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes