Information card for entry 2218445

Structure parameters

• Chemical name: Diaquabis[3-(2-hydroxyethyl)-2-methyl-4-oxopyrido[1,2-<i>a</i>]pyrimidin- 9-olato-κ^2^<i>N</i>^1^,<i>O</i>^9^]manganese(II)
• Formula: C22 H26 Mn N4 O8
• Calculated formula: C22 H26 Mn N4 O8
• SMILES: [Mn]12([n]3c4c(cccn4c(=O)c(c3C)CCO)O1)([OH2])([n]1c3c(O2)cccn3c(=O)c(c1C)CCO)[OH2]
• Title of publication: Diaquabis[3-(2-hydroxyethyl)-2-methyl-4-oxopyrido[1,2-<i>a</i>]pyrimidin-9-olato-κ^2^<i>N</i>^1^,<i>O</i>^9^]manganese(II)
• Authors of publication: Sun, Yu; Jiang, Xin-Dong; Li, Xiu-Bing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: m801
• a: 5.2656 ± 0.0011 Å
• b: 14.62 ± 0.003 Å
• c: 14.715 ± 0.003 Å
• α: 90°
• β: 97.35 ± 0.03°
• γ: 90°
• Cell volume: 1123.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes