Information card for entry 2227795

Structure parameters

• Chemical name: 3-Ethyl-6-[3-(4-fluorophenyl)-1<i>H</i>-pyrazol-4-yl]-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Formula: C14 H11 F N6 S
• Calculated formula: C14 H11 F N6 S
• SMILES: s1c(nn2c1nnc2CC)c1c(n[nH]c1)c1ccc(F)cc1
• Title of publication: 3-Ethyl-6-[3-(4-fluorophenyl)-1<i>H</i>-pyrazol-4-yl]-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Malladi, Shridhar; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2799 - o2800
• a: 35.053 ± 0.002 Å
• b: 3.8463 ± 0.0002 Å
• c: 9.9482 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1341.26 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes