Information card for entry 2219050

Structure parameters

• Chemical name: 3,6-Bis(3,4,5-trimethoxyphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Formula: C21 H22 N4 O6 S
• Calculated formula: C21 H22 N4 O6 S
• SMILES: s1c2nnc(n2nc1c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1
• Title of publication: 3,6-Bis(3,4,5-trimethoxyphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Du, Hai-Tang; Du, Hai-Jun; Zhou, Weiyi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1577
• a: 8.6762 ± 0.0017 Å
• b: 8.9289 ± 0.0018 Å
• c: 13.735 ± 0.003 Å
• α: 94.5 ± 0.03°
• β: 90.82 ± 0.03°
• γ: 90.47 ± 0.03°
• Cell volume: 1060.6 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes