Information card for entry 2210996

Structure parameters

• Chemical name: 5-{4-(4-Methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-1,3,4-oxadiazole-2-thione
• Formula: C12 H11 N5 O2 S
• Calculated formula: C12 H11 N5 O2 S
• SMILES: S=C1OC(=NN1)Cn1nnc(c2ccc(cc2)OC)c1
• Title of publication: 5-{4-(4-Methoxyphenyl)-1<i>H</i>-1,2,3-triazol-1-yl]methyl}-1,3,4-oxadiazole-2-thione
• Authors of publication: Xiao-Ru Zhang; Min-Hua Xu; Sai Bi; Yue-Qin Yu; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4866 - o4867
• a: 7.2162 ± 0.0018 Å
• b: 8.604 ± 0.002 Å
• c: 11.103 ± 0.003 Å
• α: 88.843 ± 0.003°
• β: 80.748 ± 0.003°
• γ: 78.3 ± 0.003°
• Cell volume: 666.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes