Information card for entry 2204667

Structure parameters

• Chemical name: 3-Benzyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5(4H)-thione
• Formula: C16 H15 N3 S
• Calculated formula: C16 H15 N3 S
• SMILES: S=C1N(C(=NN1)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: 3-Benzyl-4-(4-methylphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Sema Öztürk Yıldırım; Mehmet Akkurt; Metin Koparır; Ahmet Cansız; Memet Şekerci; Frank W. Heinemann
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2281 - o2283
• a: 12.3833 ± 0.0012 Å
• b: 7.2297 ± 0.0005 Å
• c: 15.8926 ± 0.0015 Å
• α: 90°
• β: 95.488 ± 0.007°
• γ: 90°
• Cell volume: 1416.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes