Information card for entry 2219039

Structure parameters

• Chemical name: 6-(2-Methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Formula: C19 H18 N4 O3 S
• Calculated formula: C19 H18 N4 O3 S
• SMILES: s1c2nnc(n2nc1c1ccccc1C)c1cc(OC)c(OC)c(OC)c1
• Title of publication: 6-(2-Methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Du, Haitang; Du, Haijun; An, Ying; Li, Shengnan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1481
• a: 7.5108 ± 0.0015 Å
• b: 15.95 ± 0.003 Å
• c: 14.096 ± 0.003 Å
• α: 90°
• β: 91.88 ± 0.03°
• γ: 90°
• Cell volume: 1687.8 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes