Information card for entry 2214428

Structure parameters

• Chemical name: 4-(Benzylideneamino)-3-(2-pyridyl)-1H-1,2,4-triazole-5(4H)-thione
• Formula: C14 H11 N5 S
• Calculated formula: C14 H11 N5 S
• SMILES: S=C1N(/N=C/c2ccccc2)C(=NN1)c1cccnc1
• Title of publication: 4-(Benzylideneamino)-3-(2-pyridyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fang-Fang Jian; Xiao-Yan Ren; Yong-Qi Qin; Li-Hong Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3056 - o3056
• a: 9.24 ± 0.0018 Å
• b: 14.217 ± 0.003 Å
• c: 13.302 ± 0.004 Å
• α: 90°
• β: 128.408 ± 0.019°
• γ: 90°
• Cell volume: 1369.3 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1908
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes