Information card for entry 2229655

Structure parameters

• Chemical name: 6-(1-Adamantyl)-3-(2-chlorophenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4] thiadiazole
• Formula: C19 H19 Cl N4 S
• Calculated formula: C19 H19 Cl N4 S
• SMILES: Clc1ccccc1c1nnc2n1nc(s2)C12CC3CC(C2)CC(C1)C3
• Title of publication: 6-(1-Adamantyl)-3-(2-chlorophenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Tahir, M. Nawaz; Khan, Mahmood-ul-Hassan; Hammed, Shahid; Bokhari, Tanveer Hussain; Hina, Saira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o1022
• a: 24.521 ± 0.0012 Å
• b: 9.1356 ± 0.0005 Å
• c: 19.1943 ± 0.0016 Å
• α: 90°
• β: 124.282 ± 0.001°
• γ: 90°
• Cell volume: 3552.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes