Information card for entry 2206204

Structure parameters

• Chemical name: 4-(2-Fluorobenzylideneamino)-3-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole- 5(4H)-thione
• Formula: C12 H10 F N7 S
• Calculated formula: C12 H10 F N7 S
• SMILES: S=C1N(/N=C/c2c(cccc2)F)C(=NN1)Cn1ncnc1
• Title of publication: 4-(2-Fluorobenzylideneamino)-3-(1,2,4-triazol-4-ylmethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Wei-Hua Li; Guan-Ping Yu; Fa-Qian Liu; Bao-Rong Hou; Zhi-Gang Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2058 - o2060
• a: 11.0071 ± 0.0017 Å
• b: 7.915 ± 0.0012 Å
• c: 16.645 ± 0.003 Å
• α: 90°
• β: 104.823 ± 0.003°
• γ: 90°
• Cell volume: 1401.9 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes