Information card for entry 2207690

Structure parameters

• Formula: C15 H12 N4 O5
• Calculated formula: C15 H12 N4 O5
• SMILES: o1c(nnc1c1ccncc1)c1ccncc1.O=C(O)CC(=O)O
• Title of publication: Cocrystal of 2,5-di-4-pyridyl-1,3,4-oxadiazole and malonic acid (1/1)
• Authors of publication: Yong-Tao Wang; Gui-Mei Tang; Da-Wei Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o3979 - o3980
• a: 5.1232 ± 0.0008 Å
• b: 9.5108 ± 0.0015 Å
• c: 15.566 ± 0.003 Å
• α: 85.297 ± 0.003°
• β: 81.159 ± 0.003°
• γ: 86.289 ± 0.003°
• Cell volume: 745.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0854
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No