Information card for entry 2241281

Structure parameters

• Chemical name: 4-[(<i>E</i>)-(4-Fluorobenzylidene)amino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C10 H9 F N4 S
• Calculated formula: C10 H9 F N4 S
• SMILES: S=C1N(/N=C/c2ccc(F)cc2)C(=NN1)C
• Title of publication: Crystal structure of 4-[(<i>E</i>)-(4-fluorobenzylidene)amino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Manjula, P. S.; Sarojini, B. K.; Narayana, B.; Byrappa, K.; Madan Kumar, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o912 - o913
• a: 9.1878 ± 0.0013 Å
• b: 11.0083 ± 0.0016 Å
• c: 12.9851 ± 0.0018 Å
• α: 99.526 ± 0.006°
• β: 104.963 ± 0.013°
• γ: 113.202 ± 0.019°
• Cell volume: 1112.1 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.2409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes