Information card for entry 7245651

Structure parameters

• Common name: 3-carboxypyridinium hydrogen squarate hemihydrate
• Chemical name: nicotinium hydrogen squarate hemihydrate
• Formula: C10 H8 N O6.5
• Calculated formula: C10 H8 N O6.5
• SMILES: OC1=C([O-])C(=O)C1=O.OC(=O)c1ccc[nH+]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: 9.7193 ± 0.0011 Å
• b: 9.8781 ± 0.0016 Å
• c: 11.6443 ± 0.0016 Å
• α: 68.313 ± 0.014°
• β: 78.335 ± 0.011°
• γ: 74.819 ± 0.012°
• Cell volume: 995.6 ± 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: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1098
• 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