Information card for entry 2210461

Structure parameters

• Chemical name: 6-(2-Chlorophenyl)-3-(4-ethoxyphenyl)-1,2,4- triazolo[3,4-b][1,3,4]thiadiazole
• Formula: C17 H13 Cl N4 O S
• Calculated formula: C17 H13 Cl N4 O S
• SMILES: Clc1ccccc1c1sc2n(n1)c(nn2)c1ccc(OCC)cc1
• Title of publication: 6-(2-Chlorophenyl)-3-(4-ethoxyphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Xin-Xiang Lei; An-Jiang Zhang; Xiao-Bo Huang; Li-Xue Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4418 - o4419
• a: 10.8298 ± 0.0009 Å
• b: 10.6315 ± 0.0009 Å
• c: 16.6174 ± 0.001 Å
• α: 90°
• β: 122.87 ± 0.004°
• γ: 90°
• Cell volume: 1607 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes