Information card for entry 2022624

Structure parameters

• Chemical name: 4-Carboxy-2-(pyrazin-2-yl)quinolin-1-ium chloride dihydrate
• Formula: C14 H14 Cl N3 O4
• Calculated formula: C14 H14 Cl N3 O4
• SMILES: [Cl-].OC(=O)c1cc([nH+]c2ccccc12)c1nccnc1.O.O
• Title of publication: A new mixed-valence Cu^I^/Cu^II^ three-dimensional coordination polymer constructed with an <i>N</i>,<i>O</i>-donor ligand generated <i>via</i> solvothermal synthesis: structural features and magnetic properties
• Authors of publication: Kochel, Andrzej; Hołyńska, Małgorzata; Twaróg, Kamil; Jezierska, Aneta; Panek, Jarosław J.; Wojaczyński, Jacek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 7
• a: 23.7648 ± 0.0005 Å
• b: 8.5785 ± 0.0002 Å
• c: 6.9373 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1414.28 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes