Information card for entry 2207818

Structure parameters

• Chemical name: 4-Allyl-3-(pyrazin-2-yl)-Δ^2^-1H-1,2,4-triazole-5(4H)-thione
• Formula: C9 H9 N5 S
• Calculated formula: C9 H9 N5 S
• SMILES: S=C1NN=C(N1CC=C)c1nccnc1
• Title of publication: 4-Allyl-3-(pyrazin-2-yl)-Δ^2^-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Wawrzycka-Gorczyca, Irena; Siwek, Agata; Dobosz, Maria
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o128 - o129
• a: 9.736 ± 0.002 Å
• b: 14.75 ± 0.002 Å
• c: 7.913 ± 0.002 Å
• α: 90°
• β: 112.57 ± 0.03°
• γ: 90°
• Cell volume: 1049.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1079
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes