Information card for entry 2202968

Structure parameters

• Chemical name: 3-Pyridylcarboxylate N-oxide
• Formula: C6 H5 N O3
• Calculated formula: C6 H5 N O3
• SMILES: O=n1cc(C(=O)O)ccc1
• Title of publication: 3-Carboxypyridine <i>N</i>-oxide: supramolecular aggregation through O—H···O and C—H···O interactions
• Authors of publication: Miao Du; Xiao-Jun Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1645 - o1647
• a: 3.7879 ± 0.0007 Å
• b: 10.624 ± 0.002 Å
• c: 14.674 ± 0.003 Å
• α: 90°
• β: 97.416 ± 0.003°
• γ: 90°
• Cell volume: 585.6 ± 0.2 ų
• Cell 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: 0.0492
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes