Information card for entry 2214068

Structure parameters

• Chemical name: Triaqua(4-hydroxypyridine-2,6-dicarboxylato)nickel(II) sesquihydrate
• Formula: C7 H12 N Ni O9.5
• Calculated formula: C7 H12 N Ni O9.5
• SMILES: [Ni]12([n]3c(C(=O)O1)cc(O)cc3C(=O)O2)([OH2])([OH2])[OH2].O.O
• Title of publication: Triaqua(4-hydroxypyridine-2,6-dicarboxylato)nickel(II) sesquihydrate
• Authors of publication: Aghabozorg, Hossein; Ghadermazi, Mohammad; Soleimannejad, Janet; Sheshmani, Shabnam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1917 - m1918
• a: 14.881 ± 0.012 Å
• b: 6.878 ± 0.006 Å
• c: 22.409 ± 0.019 Å
• α: 90°
• β: 90.049 ± 0.015°
• γ: 90°
• Cell volume: 2294 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes