Information card for entry 2219698

Structure parameters

• Chemical name: Bis[μ-3-(2-hydroxyethyl)-2-methyl-4-oxo- 4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9-olato- κ^3^<i>N</i>,<i>O</i>:<i>O</i>]bis[aquachloridocopper(II)]
• Formula: C22 H26 Cl2 Cu2 N4 O8
• Calculated formula: C22 H26 Cl2 Cu2 N4 O8
• SMILES: c1(c(C)[n]2[Cu]3(Cl)([O](c4c2n(ccc4)c1=O)[Cu]1([n]2c4c(cccn4c(=O)c(c2C)CCO)[O]31)([OH2])Cl)[OH2])CCO
• Title of publication: Bis[μ-3-(2-hydroxyethyl)-2-methyl-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9-olato-κ^3^<i>N</i>,<i>O</i>:<i>O</i>]bis[aquachloridocopper(II)]
• Authors of publication: Deng, Ying; Li, Zhong-Shu; Sun, Bai-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m1262
• a: 9.391 ± 0.003 Å
• b: 11.322 ± 0.003 Å
• c: 11.905 ± 0.004 Å
• α: 90°
• β: 102.414 ± 0.018°
• γ: 90°
• Cell volume: 1236.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes