Information card for entry 2022102

Structure parameters

• Chemical name: 4-(4-Carboxyquinolin-2-yl)pyridinium chloride monohydrate
• Formula: C15 H13 Cl N2 O3
• Calculated formula: C15 H13 Cl N2 O3
• SMILES: [Cl-].OC(=O)c1cc(nc2ccccc12)c1cc[nH+]cc1.O
• Title of publication: A new photoluminescent coordination polymer constructed with an N-donor ligand having extended coordination capabilities derived from quinoline and pyridine
• Authors of publication: Twaróg, Kamil; Hołyńska, Małgorzata; Kochel, Andrzej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 500 - 506
• a: 8.402 ± 0.003 Å
• b: 13.243 ± 0.003 Å
• c: 24.421 ± 0.003 Å
• α: 90°
• β: 95.08 ± 0.03°
• γ: 90°
• Cell volume: 2706.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes