Information card for entry 2229118

Structure parameters

• Chemical name: 4-[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]pyridinium benzoate
• Formula: C19 H14 N4 O3
• Calculated formula: C19 H14 N4 O3
• SMILES: C(=O)(c1ccccc1)[O-].c1cc(cc[nH+]1)c1nnc(c2ccncc2)o1
• Title of publication: 4-[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]pyridinium benzoate
• Authors of publication: Han, Meng Ting; Zhang, Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o447
• a: 20.459 ± 0.004 Å
• b: 7.1958 ± 0.0014 Å
• c: 11.249 ± 0.002 Å
• α: 90°
• β: 90.53 ± 0.03°
• γ: 90°
• Cell volume: 1656 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1709
• 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