Information card for entry 2229685

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-(4-Chlorobenzylidene)-5-(4-methylphenyl)-1,3,4- thiadiazol-2-amine
• Formula: C16 H12 Cl N3 S
• Calculated formula: C16 H12 Cl N3 S
• SMILES: s1c(nnc1/N=C/c1ccc(Cl)cc1)c1ccc(C)cc1
• Title of publication: (<i>E</i>)-<i>N</i>-(4-Chlorobenzylidene)-5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Yu, Peng; Wang, Peng; Zhang, Jian-Qiang; He, Qiu; Wan, Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o861
• a: 5.794 ± 0.0012 Å
• b: 8.751 ± 0.0018 Å
• c: 14.965 ± 0.003 Å
• α: 98.64 ± 0.03°
• β: 90.66 ± 0.03°
• γ: 99.45 ± 0.03°
• Cell volume: 739.5 ± 0.3 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: 0.0917
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes