Information card for entry 2222034

Structure parameters

• Chemical name: 6-(1-Adamantyl)-3-(2-fluorophenyl)-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Formula: C19 H19 F N4 S
• Calculated formula: C19 H19 F N4 S
• SMILES: s1c2nnc(n2nc1C12CC3CC(C1)CC(C2)C3)c1c(F)cccc1
• Title of publication: 6-(1-Adamantyl)-3-(2-fluorophenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Khan, Mahmood-ul-Hassan; Hameed, Shahid; Tahir, M. Nawaz; Bokhari, Tanveer Hussain; Khan, Islam Ullah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1437
• a: 13.2684 ± 0.0009 Å
• b: 12.4293 ± 0.0009 Å
• c: 20.2231 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3335.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes