Information card for entry 2013312

Structure parameters

• Common name: Hexaaquanickel diorotate(1-) dihydrate
• Chemical name: hexaaquanickel bis(2,4-dihydroxypyrimidine-6-carboxylate) dihydrate
• Formula: C10 H22 N4 Ni O16
• Calculated formula: C10 H22 N4 Ni O16
• SMILES: [Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.N1C(=O)NC(=O)C=C1C(=O)[O-]
• Title of publication: Hexaaquanickel diorotate(1‒) dihydrate at 150K
• Authors of publication: Larry R. Falvello; Daniel Ferrer; Tatiana Soler; Milagros Tomás
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: m149 - m151
• a: 10.7908 ± 0.001 Å
• b: 12.8626 ± 0.001 Å
• c: 6.8482 ± 0.001 Å
• α: 90°
• β: 97.932 ± 0.012°
• γ: 90°
• Cell volume: 941.42 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes