Information card for entry 2221034

Structure parameters

• Chemical name: 3-[1-(4-Isobutylphenyl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C14 H19 N3 S
• Calculated formula: C14 H19 N3 S
• SMILES: S=C1NC(=NN1)C(c1ccc(cc1)CC(C)C)C
• Title of publication: 3-[1-(4-Isobutylphenyl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Kia, Reza; Samuel, Robinson Jebas; Sujith, K. V; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o618
• a: 12.0905 ± 0.0002 Å
• b: 8.4408 ± 0.0001 Å
• c: 14.3189 ± 0.0002 Å
• α: 90°
• β: 98.365 ± 0.001°
• γ: 90°
• Cell volume: 1445.75 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes