Information card for entry 2226040

Structure parameters

• Chemical name: (2-Aminopyrimidine-κ<i>N</i>^1^)diaqua(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II) monohydrate
• Formula: C11 H14 N4 Ni O7
• Calculated formula: C11 H14 N4 Ni O7
• SMILES: [Ni]12([n]3c(C(=O)O1)cccc3C(=O)O2)([n]1c(nccc1)N)([OH2])[OH2].O
• Title of publication: (2-Aminopyrimidine-κ<i>N</i>^1^)diaqua(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II) monohydrate
• Authors of publication: Tabatabaee, Masoumeh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m647 - m648
• a: 9.6073 ± 0.0008 Å
• b: 10.2038 ± 0.001 Å
• c: 14.6095 ± 0.0015 Å
• α: 90°
• β: 102.677 ± 0.002°
• γ: 90°
• Cell volume: 1397.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes