Information card for entry 2311365

Structure parameters

• Chemical name: Tetraaquabis(pyrimidin-1-ium-4,6-diolato-κ<i>O</i>^4^)manganese(II)
• Formula: C8 H14 Mn N4 O8
• Calculated formula: C8 H14 Mn N4 O8
• SMILES: c1(cc([nH]cn1)=O)O[Mn]([OH2])([OH2])([OH2])([OH2])Oc1nc[nH]c(=O)c1
• Title of publication: Crystal structure of tetra-aqua-bis-(pyrimidin-1-ium-4,6-diolato-κ<i>O</i>⁴)manganese(II).
• Authors of publication: Shennara, Khaled A.; Butcher, Ray J.; Greenaway, Frederick T.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 4
• Pages of publication: 620 - 622
• a: 5.2156 ± 0.0005 Å
• b: 14.0812 ± 0.0014 Å
• c: 9.0595 ± 0.0009 Å
• α: 90°
• β: 99.366 ± 0.002°
• γ: 90°
• Cell volume: 656.48 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.028
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No