Information card for entry 2203612

Structure parameters

• Chemical name: Hexaaquanickel(II) bis[(4-oxo-4H-pyridin-1-yl)acetate] dihydrate
• Formula: C14 H28 N2 Ni O14
• Calculated formula: C14 H28 N2 Ni O14
• SMILES: C(=O)(Cn1ccc(=O)cc1)[O-].[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.C(=O)(Cn1ccc(=O)cc1)[O-].O
• Title of publication: Hexaaquanickel(II) bis[(4-oxo-4<i>H</i>-pyridin-1-yl)acetate] dihydrate
• Authors of publication: Zhu-Yan Zhang; Shan Gao; Li-Hua Huo; Hui Zhao; Jing-Gui Zhao; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: m544 - m545
• a: 12.387 ± 0.003 Å
• b: 12.816 ± 0.003 Å
• c: 6.766 ± 0.001 Å
• α: 90°
• β: 98.42 ± 0.03°
• γ: 90°
• Cell volume: 1062.5 ± 0.4 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 all reflections: 0.033
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes