Information card for entry 2206269

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-3-methyl-5-(2-pyridyl)-4H-1,2,4-triazole dihydrate
• Formula: C15 H18 N4 O3
• Calculated formula: C15 H18 N4 O3
• SMILES: c1(ccccn1)c1n(c(C)nn1)c1ccc(cc1)OC.O.O
• Title of publication: 4-(4-Methoxyphenyl)-3-methyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole dihydrate
• Authors of publication: Zuo-Xiang Wang; Yan Lan; Lu-Tong Yuan; Chun-Yi Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2033 - o2034
• a: 11.629 ± 0.003 Å
• b: 9.927 ± 0.002 Å
• c: 14.019 ± 0.003 Å
• α: 90°
• β: 106.897 ± 0.004°
• γ: 90°
• Cell volume: 1548.5 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes