Information card for entry 2205359

Structure parameters

• Chemical name: 4-Phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione
• Formula: C13 H10 N4 S
• Calculated formula: C13 H10 N4 S
• SMILES: S=C1NN=C(N1c1ccccc1)c1ccncc1
• Title of publication: 4-Phenyl-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Sema Öztürk Yıldırım; Mehmet Akkurt; Ahmet Çetin; Ahmet Cansız; Memet Şekerci; Canan Kazak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o619 - o621
• a: 11.2958 ± 0.0006 Å
• b: 12.748 ± 0.0008 Å
• c: 17.5607 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2528.7 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No