Information card for entry 2218540

Structure parameters

• Common name: 3-[1-(4-Isobutylphenyl)ethyl]-6-(4-methylphenyl)-1,2,4- triazolo[3,4-b][1,3,4]thiadiazole
• Chemical name: 3-[1-(4-Isobutylphenyl)ethyl]-6-(4-methylphenyl)-1,2,4- triazolo[3,4-b][1,3,4]thiadiazole
• Formula: C22 H24 N4 S
• Calculated formula: C22 H24 N4 S
• SMILES: s1c(nn2c1nnc2C(c1ccc(cc1)CC(C)C)C)c1ccc(cc1)C
• Title of publication: 3-[1-(4-Isobutylphenyl)ethyl]-6-(4-methylphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Razak, Ibrahim Abdul; Sujith, K. V.; Patil, P. S.; Kalluraya, B.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1076 - o1077
• a: 7.2545 ± 0.0001 Å
• b: 8.1764 ± 0.0001 Å
• c: 17.6556 ± 0.0003 Å
• α: 97.539 ± 0.001°
• β: 96.712 ± 0.001°
• γ: 106.024 ± 0.001°
• Cell volume: 984.9 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes