Information card for entry 2108785

Structure parameters

• Chemical name: Aquabis(1,5-dimethyl-4-oxidopyridinium-3-carboxylato)zinc(II) dihydrate
• Formula: C16 H22 N2 O9 Zn
• Calculated formula: C16 H22 N2 O9 Zn
• SMILES: C1=C(C2C(=CN1C)C(=O)O[Zn]1([OH2])(OC(=O)C3C(C(=CN(C=3)C)C)=[O]1)[O]=2)C.O.O
• 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: 10.8962 ± 0.0004 Å
• b: 10.3334 ± 0.0003 Å
• c: 16.6916 ± 0.0007 Å
• α: 90°
• β: 108.435 ± 0.001°
• γ: 90°
• Cell volume: 1782.94 ± 0.11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes