Information card for entry 2108783

Structure parameters

• Chemical name: Diaquabis(1-methyl-4-oxidopyridinium-3-carboxylato)zinc(II)
• Formula: C14 H16 N2 O8 Zn
• Calculated formula: C14 H16 N2 O8 Zn
• SMILES: O1[Zn]2(OC(=O)C3C(C=CN(C=3)C)=[O]2)([O]=C2C=CN(C=C2C1=O)C)([OH2])[OH2]
• Title of publication: Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering
• Authors of publication: May, Nóra Veronika; Nys, Kevin; Ching, H. Y. Vincent; Bereczki, Laura; Holczbauer, Tamás; Di Marco, Valerio B.; Bombicz, Petra
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• a: 7.2924 ± 0.0005 Å
• b: 7.445 ± 0.0005 Å
• c: 8.0936 ± 0.0006 Å
• α: 97.966 ± 0.007°
• β: 103.385 ± 0.007°
• γ: 115.659 ± 0.005°
• Cell volume: 370.76 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes