Information card for entry 7005173

Structure parameters

• Common name: potassium pyrimidine-4,6-dicarboxylate
• Chemical name: potassium pyrimidine-4,6-dicarboxylate
• Formula: C6 H2 K2 N2 O4
• Calculated formula: C6 H2 K2 N2 O4
• SMILES: c1nc(cc(C(=O)[O-])n1)C(=O)[O-].[K+].[K+]
• Title of publication: Rational design of 1-D metal-organic frameworks based on the novel pyrimidine-4,6-dicarboxylate ligand. New insights into pyrimidine through magnetic interaction.
• Authors of publication: Beobide, Garikoitz; Castillo, Oscar; Luque, Antonio; García-Couceiro, Urko; García-Terán, Juan P; Román, Pascual
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 25
• Pages of publication: 2669 - 2680
• a: 6.8143 ± 0.0003 Å
• b: 18.127 ± 0.0008 Å
• c: 6.3397 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 783.1 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No