Information card for entry 2237710

Structure parameters

• Chemical name: Tetraaqua(pyrimidine-4,6-dicarboxylato-κ^2^<i>N</i>^1^,<i>O</i>^6^)magnesium monohydrate
• Formula: C6 H12 Mg N2 O9
• Calculated formula: C6 H12 Mg N2 O9
• SMILES: [Mg]1(OC(=O)c2[n]1cnc(c2)C(=O)[O-])([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Tetraaqua(pyrimidine-4,6-dicarboxylato-κ^2^<i>N</i>^1^,<i>O</i>^6^)magnesium monohydrate
• Authors of publication: Starosta, Wojciech; Leciejewicz, Janusz; Kiegiel, Katarzyna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: m189
• a: 7.5633 ± 0.0015 Å
• b: 6.7977 ± 0.0014 Å
• c: 21.605 ± 0.004 Å
• α: 90°
• β: 90.97 ± 0.03°
• γ: 90°
• Cell volume: 1110.6 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes