Information card for entry 2235190

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=C1NN=C(N1/N=C/c1ccc(F)cc1)C
• Title of publication: 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: Devarajegowda, H. C.; Jeyaseelan, S.; 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: 6
• Pages of publication: o1607
• a: 9.0048 ± 0.0019 Å
• b: 10.811 ± 0.002 Å
• c: 12.729 ± 0.003 Å
• α: 101.205 ± 0.003°
• β: 103.899 ± 0.003°
• γ: 112.376 ± 0.003°
• Cell volume: 1054.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0368
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes