Information card for entry 2203404

Structure parameters

• Chemical name: 3-Benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione
• Formula: C15 H12 Cl N3 S
• Calculated formula: C15 H12 Cl N3 S
• SMILES: Clc1ccc(N2C(=S)NN=C2Cc2ccccc2)cc1
• Title of publication: 3-Benzyl-4-(4-chlorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Sema Öztürk; Mehmet Akkurt; Ahmet Cansız; Metin Koparır; Mehmet Şekerci; Frank W. Heinemann
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o642 - o644
• a: 9.181 ± 0.005 Å
• b: 17.803 ± 0.005 Å
• c: 9.231 ± 0.005 Å
• α: 90°
• β: 108.882 ± 0.005°
• γ: 90°
• Cell volume: 1427.6 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No