Information card for entry 2224875

Structure parameters

• Chemical name: (<i>E</i>)-5-(3,5-Dimethylphenyl)-<i>N</i>-[4-(methylsulfanyl)benzylidene]- 1,3,4-thiadiazol-2-amine
• Formula: C18 H17 N3 S2
• Calculated formula: C18 H17 N3 S2
• SMILES: S(C)c1ccc(cc1)/C=N/c1sc(nn1)c1cc(cc(c1)C)C
• Title of publication: (<i>E</i>)-5-(3,5-Dimethylphenyl)-<i>N</i>-[4-(methylsulfanyl)benzylidene]-1,3,4-thiadiazol-2-amine
• Authors of publication: Hu, Jun; Ji, Jin-xiu; Zhou, Ying; Wang, Ji-kui; Xu, Yan-hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o410
• a: 8.564 ± 0.0017 Å
• b: 9.337 ± 0.0019 Å
• c: 11.57 ± 0.002 Å
• α: 90.98 ± 0.03°
• β: 110.03 ± 0.03°
• γ: 99.66 ± 0.03°
• Cell volume: 854.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0918
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes