Information card for entry 2228474

Structure parameters

• Chemical name: 4-Allyl-3-(2-methyl-4-quinolyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C15 H14 N4 S
• Calculated formula: C15 H14 N4 S
• SMILES: n1c(C)cc(c2ccccc12)C1N(C(=S)NN=1)CC=C
• Title of publication: 4-Allyl-3-(2-methyl-4-quinolyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Kashaev, Artyom G.; Zimichev, Anatoliy V.; Rybakov, Victor B.; Klimochkin, Yurij N.; Zemtsova, Margarita N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3090
• a: 7.8184 ± 0.0008 Å
• b: 11.5159 ± 0.0013 Å
• c: 15.7723 ± 0.0014 Å
• α: 90°
• β: 96.034 ± 0.009°
• γ: 90°
• Cell volume: 1412.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes