Information card for entry 2204758

Structure parameters

• Chemical name: Hexaaquamagnesium(II) bis[(4-oxo-4H-pyridin-1-yl)acetate] dihydrate
• Formula: C14 H28 Mg N2 O14
• Calculated formula: C14 H28 Mg N2 O14
• SMILES: c1n(CC(=O)[O-])ccc(=O)c1.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.c1cc(=O)ccn1CC(=O)[O-].O
• Title of publication: Hexaaquamagnesium(II) bis[(4-oxo-4<i>H</i>-pyridin-1-yl)acetate] dihydrate
• Authors of publication: Zhao, Jing-Gui; Zhang, Zhu-Yan; Huo, Li-Hua; Gao, Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: m1987 - m1988
• a: 12.486 ± 0.003 Å
• b: 12.904 ± 0.003 Å
• c: 6.8131 ± 0.0014 Å
• α: 90°
• β: 99.21 ± 0.03°
• γ: 90°
• Cell volume: 1083.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes