Information card for entry 2015159

Structure parameters

• Chemical name: 6-Phenyl-3-(4-pyridyl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole
• Formula: C14 H9 N5 S
• Calculated formula: C14 H9 N5 S
• SMILES: s1c2nnc(n2nc1c1ccccc1)c1ccncc1
• Title of publication: 6-Phenyl-3-(4-pyridyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Dinçer, Muharrem; Özdemir, Namık; Çetin, Ahmet; Cansız, Ahmet; Büyk̈güngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o665 - o667
• a: 11.3331 ± 0.0009 Å
• b: 5.4092 ± 0.0003 Å
• c: 20.3509 ± 0.0018 Å
• α: 90°
• β: 90.653 ± 0.007°
• γ: 90°
• Cell volume: 1247.49 ± 0.16 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: 0.0614
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes