Information card for entry 2216214

Structure parameters

• Chemical name: 3-[4-(Methylsulfanyl)benzyl]-4-{(1E)-[4-(methylsulfanyl)phenyl]methyleneamino}- 4,5-dihydro-1H-1,2,4-triazole-5-thione
• Formula: C18 H18 N4 S3
• Calculated formula: C18 H18 N4 S3
• SMILES: S=C1NN=C(Cc2ccc(SC)cc2)N1/N=C/c1ccc(SC)cc1
• Title of publication: 3-[4-(Methylsulfanyl)benzyl]-4-{(1<i>E</i>)-[4-(methylsulfanyl)phenyl]methyleneamino}-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
• Authors of publication: Narayana, B.; Jagadeesh Prasad, D.; Sarojini, B. K.; Yathirajan, H.S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4705 - o4706
• a: 7.3269 ± 0.0007 Å
• b: 9.828 ± 0.001 Å
• c: 13.6139 ± 0.0012 Å
• α: 91.093 ± 0.007°
• β: 98.068 ± 0.008°
• γ: 99.789 ± 0.008°
• Cell volume: 955.56 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes