Information card for entry 2220567

Structure parameters

• Chemical name: Aquabis(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-olato)zinc(II) monohydrate
• Formula: C18 H18 N4 O6 Zn
• Calculated formula: C18 H18 N4 O6 Zn
• SMILES: c12c3cccn2c(=O)cc(C)[n]1[Zn]1(O3)([n]2c3c(cccn3c(=O)cc2C)O1)[OH2].O
• Title of publication: Aquabis(2-methyl-4-oxopyrido[1,2-<i>a</i>]pyrimidin-9-olato)zinc(II) monohydrate
• Authors of publication: Wei, Yu-Feng; Li, Zhong-Shu; Zhang, Huai-Hong; Wang, Yi-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m91
• a: 7.767 ± 0.0016 Å
• b: 16.045 ± 0.003 Å
• c: 14.006 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1745.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes