Information card for entry 2108784

Structure parameters

• Chemical name: Aquabis(1,6-dimethyl-4-oxidopyridinium-3-carboxylato)zinc(II)
• Formula: C16 H18 N2 O7 Zn
• Calculated formula: C16 H18 N2 O7 Zn
• SMILES: [Zn]12([O]=C3C=C(N(C=C3C(=O)O2)C)C)([O]=C2C(=CN(C(=C2)C)C)C(=O)O1)[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: 8.2959 ± 0.0003 Å
• b: 10.1989 ± 0.0004 Å
• c: 10.3466 ± 0.0004 Å
• α: 70.187 ± 0.005°
• β: 82.585 ± 0.006°
• γ: 79.659 ± 0.006°
• Cell volume: 808.01 ± 0.06 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes