Information card for entry 7245653

Structure parameters

• Common name: 2-carboxypyridinium hydrogen squarate
• Chemical name: picolinium hydrogen squarate
• Formula: C10 H7 N O6
• Calculated formula: C10 H7 N O6
• SMILES: [O-]C(=O)c1[nH+]cccc1.OC1=C(O)C(=O)C1=O
• 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: 11.2508 ± 0.0009 Å
• b: 16.8024 ± 0.0009 Å
• c: 11.2451 ± 0.0009 Å
• α: 90°
• β: 115.211 ± 0.01°
• γ: 90°
• Cell volume: 1923.3 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No