Information card for entry 2224824

Structure parameters

• Chemical name: Aquabis(2,3-dimethyl-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9- olato)nickel(II)
• Formula: C20 H20 N4 Ni O5
• Calculated formula: C20 H20 N4 Ni O5
• SMILES: [Ni]12([n]3c(c(c(=O)n4c3c(O1)ccc4)C)C)([n]1c(c(c(=O)n3c1c(O2)ccc3)C)C)[OH2]
• Title of publication: Aquabis(2,3-dimethyl-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9-olato)nickel(II)
• Authors of publication: Zhang, Huaihong; Sun, Yu; Chen, Xiaodan; Yu, Fei; Zou, Zhihong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: m5
• a: 13.4032 ± 0.0014 Å
• b: 12.1313 ± 0.0012 Å
• c: 12.4631 ± 0.0011 Å
• α: 90°
• β: 99.386 ± 0.001°
• γ: 90°
• Cell volume: 1999.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0914
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes