Information card for entry 2227094

Structure parameters

• Chemical name: 5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Formula: C11 H12 N2 O4 S
• Calculated formula: C11 H12 N2 O4 S
• SMILES: S=C1OC(=NN1)c1cc(c(c(c1)OC)OC)OC
• Title of publication: 5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Authors of publication: Saeed, Aamer; Akram, Muhammad; Rauf, Abdul; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1911
• a: 12.506 ± 0.002 Å
• b: 7.1577 ± 0.0007 Å
• c: 13.451 ± 0.002 Å
• α: 90°
• β: 96.558 ± 0.012°
• γ: 90°
• Cell volume: 1196.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes