Information card for entry 2215644

Structure parameters

• Chemical name: Pyridine-2,4-dicarboxylic acid N-oxide
• Formula: C7 H5 N O5
• Calculated formula: C7 H5 N O5
• SMILES: n1(=O)c(cc(cc1)C(=O)O)C(=O)O
• Title of publication: Pyridine-2,4-dicarboxylic acid <i>N</i>-oxide
• Authors of publication: Hai-Ping Li; Wen-Shi Wu; Guo-Dong Yang; Guo-Xiang Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3950 - o3950
• a: 7.323 ± 0.003 Å
• b: 6.985 ± 0.003 Å
• c: 13.982 ± 0.006 Å
• α: 90°
• β: 95.614 ± 0.004°
• γ: 90°
• Cell volume: 711.8 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes