Information card for entry 2219054

Structure parameters

• Chemical name: 6-(4-Pyridyl)-3-(3,4,5-trimethoxyphenyl)-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Formula: C17 H15 N5 O3 S
• Calculated formula: C17 H15 N5 O3 S
• SMILES: s1c2nnc(n2nc1c1ccncc1)c1cc(OC)c(OC)c(OC)c1
• Title of publication: 6-(4-Pyridyl)-3-(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
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1634
• a: 7.7051 ± 0.0015 Å
• b: 8.6684 ± 0.0017 Å
• c: 13.851 ± 0.003 Å
• α: 105 ± 0.03°
• β: 104.18 ± 0.03°
• γ: 96.58 ± 0.03°
• Cell volume: 850.6 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes