Information card for entry 2237002

Structure parameters

• Chemical name: Poly[[hexaaquabis(μ~3~-pyrimidine-4,6-dicarboxylato)dicalcium] dihydrate]
• Formula: C6 H10 Ca N2 O8
• Calculated formula: C6 H10 Ca N2 O8
• SMILES: [Ca]([OH2])([OH2])[OH2].[O-]C(=O)c5ncnc(c5)C(=O)[O-].O
• Title of publication: Poly[[hexaaquabis(μ~3~-pyrimidine-4,6-dicarboxylato)dicalcium] dihydrate]
• Authors of publication: Starosta, Wojciech; Leciejewicz, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1478 - m1479
• a: 7.7053 ± 0.0015 Å
• b: 11.432 ± 0.002 Å
• c: 11.916 ± 0.002 Å
• α: 90°
• β: 92.16 ± 0.03°
• γ: 90°
• Cell volume: 1048.9 ± 0.3 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: 0.1149
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes