Information card for entry 2237943

Structure parameters

• Chemical name: 3-Methyl-4-{(<i>E</i>)-[4-(methylsulfanyl)benzylidene]amino}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C11 H12 N4 S2
• Calculated formula: C11 H12 N4 S2
• SMILES: S=C1NN=C(N1/N=C/c1ccc(SC)cc1)C
• Title of publication: 3-Methyl-4-{(<i>E</i>)-[4-(methylsulfanyl)benzylidene]amino}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Sarojini, B. K.; Manjula, P. S.; Hegde, Gurumurthy; Kour, Dalbir; Gupta, Vivek K.; Kant, Rajni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o718 - o719
• a: 7.7873 ± 0.0002 Å
• b: 9.5982 ± 0.0002 Å
• c: 9.6041 ± 0.0002 Å
• α: 76.608 ± 0.002°
• β: 70.602 ± 0.002°
• γ: 68.57 ± 0.002°
• Cell volume: 625.3 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes