Information card for entry 2210834

Structure parameters

• Chemical name: 3-(2-Ethoxyphenyl)-6-(phenoxymethyl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole
• Formula: C18 H16 N4 O2 S
• Calculated formula: C18 H16 N4 O2 S
• SMILES: s1c(nn2c1nnc2c1c(OCC)cccc1)COc1ccccc1
• Title of publication: 3-(2-Ethoxyphenyl)-6-(phenoxymethyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Xin-Xiang Lei; Xiao-Bo Huang; An-Jiang Zhang; Li-Xue Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4416 - o4417
• a: 10.2328 ± 0.0009 Å
• b: 8.4172 ± 0.0007 Å
• c: 20.2015 ± 0.0018 Å
• α: 90°
• β: 98.983 ± 0.002°
• γ: 90°
• Cell volume: 1718.6 ± 0.3 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: 0.066
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes