Information card for entry 2206277

Structure parameters

• Chemical name: 3-(2-Ethoxyphenyl)-6-phenyl-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole
• Formula: C17 H14 N4 O S
• Calculated formula: C17 H14 N4 O S
• SMILES: s1c(nn2c1nnc2c1c(OCC)cccc1)c1ccccc1
• Title of publication: 3-(2-Ethoxyphenyl)-6-phenyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Xiao-Bo Huang; Miao-Chang Liu; Li-Xue Zhang; An-Jiang Zhang; Ya-li Xu; Miao-lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2233 - o2234
• a: 10.3988 ± 0.0009 Å
• b: 8.7056 ± 0.0008 Å
• c: 17.5354 ± 0.0016 Å
• α: 90°
• β: 102.184 ± 0.002°
• γ: 90°
• Cell volume: 1551.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No