Information card for entry 2206980

Structure parameters

• Chemical name: 5-((1H-1,2,4-triazol-1-yl)methyl)-4-(4-fluorobenzylideneamino)-2H- 1,2,4-triazole-3(4H)-thione
• Formula: C12 H10 F N7 S
• Calculated formula: C12 H10 F N7 S
• SMILES: S=C1NN=C(N1/N=C/c1ccc(F)cc1)Cn1ncnc1
• Title of publication: 5-[(1<i>H</i>-1,2,4-Yriazol-1-yl)methyl]-4-(4-fluorobenzylideneamino)-2<i>H</i>-1,2,4-triazole-3(4<i>H</i>)-thione
• Authors of publication: Yang, Xiu-Ying; Shang, Yu-Qing; Yu, Guan-Ping; Zhang, Pu-Yong; Li, Wei-Hua; Hou, Bao-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3371 - o3372
• a: 7.146 ± 0.004 Å
• b: 17.906 ± 0.009 Å
• c: 21.697 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2776 ± 3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes