Information card for entry 2239177

Structure parameters

• Chemical name: 4-[(<i>E</i>)-(4-Chlorobenzylidene)amino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C10 H9 Cl N4 S
• Calculated formula: C10 H9 Cl N4 S
• SMILES: Clc1ccc(/C=N/N2C(=S)NN=C2C)cc1
• Title of publication: 4-[(<i>E</i>)-(4-Chlorobenzylidene)amino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Sarojini, B. K.; Manjula, P. S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o57 - o58
• a: 7.0718 ± 0.0008 Å
• b: 7.2901 ± 0.0008 Å
• c: 11.8434 ± 0.0007 Å
• α: 92.778 ± 0.007°
• β: 94.986 ± 0.007°
• γ: 109.752 ± 0.01°
• Cell volume: 570.5 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes