Information card for entry 2214960

Structure parameters

• Chemical name: Diaquabis(2-oxidopyridinium-3-carboxylate-κ^2^O^2^,O^3^)zinc(II)
• Formula: C12 H12 N2 O8 Zn
• Calculated formula: C12 H12 N2 O8 Zn
• SMILES: c1c2C(=O)O[Zn]3([OH2])(OC(=O)c4ccc[nH]c4=[O]3)([O]=c2[nH]cc1)[OH2]
• Title of publication: Diaquabis(2-oxidopyridinium-3-carboxylate-κ^2^<i>O</i>^2^,<i>O</i>^3^)zinc(II)
• Authors of publication: Yan, Huai-Yi; Hu, Tai-Qiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m2325 - m2325
• a: 7.491 ± 0.003 Å
• b: 12.316 ± 0.004 Å
• c: 7.621 ± 0.003 Å
• α: 90°
• β: 100.437 ± 0.005°
• γ: 90°
• Cell volume: 691.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes