Information card for entry 2226535

Structure parameters

• Chemical name: Pentaaqua[2-(5-carboxylato-2-oxido-1-pyridinio)acetato]zinc(II) monohydrate
• Formula: C8 H17 N O11 Zn
• Calculated formula: C8 H17 N O11 Zn
• SMILES: [Zn]([OH2])([OH2])([OH2])(OC(=O)Cn1cc(ccc1=O)C(=O)[O-])([OH2])[OH2].O
• Title of publication: Pentaaqua[2-(5-carboxylato-2-oxido-1-pyridinio)acetato]zinc(II) monohydrate
• Authors of publication: Chen, Jing; Feng, Yun-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m759
• a: 10.9584 ± 0.0004 Å
• b: 7.5548 ± 0.0004 Å
• c: 16.651 ± 0.0007 Å
• α: 90°
• β: 103.498 ± 0.003°
• γ: 90°
• Cell volume: 1340.43 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes