Information card for entry 2233465

Structure parameters

• Chemical name: 4-[(3-Nitrobenzylidene)amino]-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazole- 5(4<i>H</i>)-thione
• Formula: C14 H10 N6 O2 S
• Calculated formula: C14 H10 N6 O2 S
• SMILES: S=C1NN=C(N1/N=C/c1cccc(N(=O)=O)c1)c1ccncc1
• Title of publication: 4-[(3-Nitrobenzylidene)amino]-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Li, Tian-Bao; Yang, Ming-Sheng; Yin, Bang-Shao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o279
• a: 3.7989 ± 0.0013 Å
• b: 24.334 ± 0.009 Å
• c: 15.208 ± 0.006 Å
• α: 90°
• β: 93.035 ± 0.005°
• γ: 90°
• Cell volume: 1403.9 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes