Information card for entry 7245652

Structure parameters

• Common name: 4-carboxypyridinium hydrogen squarate
• Chemical name: isonicotinium hydrogen squarate
• Formula: C10 H7 N O6
• Calculated formula: C10 H7 N O6
• SMILES: OC1=C([O-])C(=O)C1=O.O=C(O)c1cc[nH+]cc1
• Title of publication: Synthesis and structural characteristic of pyridine carboxylic acids adducts with squaric acid
• Authors of publication: Gołdyn, Mateusz; Skowronek, Julia; Komasa, Anna; Bartoszak-Adamska, Elżbieta; Lewandowska, Aneta; Dega-Szafran, Zofia; Cofta, Grzegorz
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 6.5246 ± 0.0002 Å
• b: 11.8093 ± 0.0006 Å
• c: 12.8138 ± 0.0005 Å
• α: 82.366 ± 0.004°
• β: 77.224 ± 0.003°
• γ: 78.515 ± 0.004°
• Cell volume: 939.51 ± 0.07 ų
• Cell temperature: 134.6 ± 0.2 K
• Ambient diffraction temperature: 134.6 ± 0.2 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: 0.0476
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No