Information card for entry 2234624

Structure parameters

• Chemical name: 3-Ethyl-4-[(<i>E</i>)-(4-fluorobenzylidene)amino]-1<i>H</i>-1,2,4-triazole- 5(4<i>H</i>)-thione
• Formula: C11 H11 F N4 S
• Calculated formula: C11 H11 F N4 S
• SMILES: S=C1NN=C(N1/N=C/c1ccc(F)cc1)CC
• Title of publication: 3-Ethyl-4-[(<i>E</i>)-(4-fluorobenzylidene)amino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Jeyaseelan, S.; Devarajegowda, H. C.; Sathishkumar, R.; D'souza, Agnes Sylvia; D'souza, Alphonsus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1407
• a: 7.7967 ± 0.0017 Å
• b: 8.4205 ± 0.0019 Å
• c: 19.138 ± 0.004 Å
• α: 90°
• β: 99.78 ± 0.004°
• γ: 90°
• Cell volume: 1238.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0697
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes