Information card for entry 2210437

Structure parameters

• Chemical name: 1-Amino-2,5-bis(4-methoxybenzyl)-1,3,4-triazole
• Formula: C18 H20 N4 O2
• Calculated formula: C18 H20 N4 O2
• SMILES: O(c1ccc(Cc2n(c(nn2)Cc2ccc(OC)cc2)N)cc1)C
• Title of publication: 1-Amino-2,5-bis(4-methoxybenzyl)-1,3,4-triazole
• Authors of publication: Feng Xu; Wei-Xiao Hu; Wei Zhou; Chun-Nian Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4058 - o4059
• a: 31.906 ± 0.016 Å
• b: 6.13 ± 0.003 Å
• c: 8.726 ± 0.004 Å
• α: 90°
• β: 98.428 ± 0.007°
• γ: 90°
• Cell volume: 1688.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes