Information card for entry 2217805

Structure parameters

• Chemical name: Diaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-3-ide-4-carboxylato-\ κ^2^N^3^,O^4^)(1,10-phenanthroline-κ^2^N,N')manganese(II)
• Formula: C17 H14 Mn N4 O6
• Calculated formula: C17 H14 Mn N4 O6
• SMILES: [Mn]12(N3C(C(=O)O2)=CC(=O)NC3=O)([n]2cccc3ccc4ccc[n]1c4c23)([OH2])[OH2]
• Title of publication: Diaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-3-ide-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)
• Authors of publication: Wu, Rentao; Huo, Yanmin; Li, Jikun; Zheng, Zebao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: m500 - m501
• a: 8.3173 ± 0.0002 Å
• b: 8.9875 ± 0.0002 Å
• c: 11.9509 ± 0.0003 Å
• α: 78.278 ± 0.001°
• β: 82.91 ± 0.001°
• γ: 74.744 ± 0.001°
• Cell volume: 841.58 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes