Information card for entry 2218338

Structure parameters

• Chemical name: 4-[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]pyridine <i>N</i>-oxide‒isophthalic acid (1/1)
• Formula: C20 H14 N4 O6
• Calculated formula: C20 H14 N4 O6
• SMILES: OC(=O)c1cc(ccc1)C(=O)O.O=n1ccc(cc1)c1nnc(c2ccncc2)o1
• Title of publication: 4-[5-(4-Pyridyl)-1,3,4-oxadiazol-2-yl]pyridine <i>N</i>-oxide‒isophthalic acid (1/1)
• Authors of publication: Hou, Gui-Ge; Liu, Li-Li; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o997
• a: 7.0993 ± 0.0018 Å
• b: 7.177 ± 0.0019 Å
• c: 19.823 ± 0.005 Å
• α: 93.003 ± 0.004°
• β: 98.481 ± 0.003°
• γ: 112.745 ± 0.004°
• Cell volume: 914.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes