Information card for entry 2204239

Structure parameters

• Chemical name: 5-Benzyl-4-phenyl-2,4-dihydro-1,2,4-triazole-3-thione
• Formula: C15 H13 N3 S
• Calculated formula: C15 H13 N3 S
• SMILES: S=C1N(c2ccccc2)C(=NN1)Cc1ccccc1
• Title of publication: 5-Benzyl-4-phenyl-2,4-dihydro-1,2,4-triazole-3-thione
• Authors of publication: Mehmet Akkurt; Sema Öztürk; Süleyman Servi; Ahmet Cansız; Memet Şekerci; Canan Kazak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1507 - o1509
• a: 7.0467 ± 0.0005 Å
• b: 17.6802 ± 0.0013 Å
• c: 11.2725 ± 0.0007 Å
• α: 90°
• β: 104.355 ± 0.005°
• γ: 90°
• Cell volume: 1360.56 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.063
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No