Information card for entry 7005172

Structure parameters

• Common name: potassium pyrimidine-4,6-dicarboxylate acid
• Chemical name: potassium pyrimidine-4,6-dicarboxylate acid
• Formula: C6 H3 K N2 O4
• Calculated formula: C6 H3 K N2 O4
• SMILES: [K+].n1cnc(cc1C(=O)[O-])C(=O)O
• 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: 4.329 ± 0.001 Å
• b: 12.36 ± 0.002 Å
• c: 14.06 ± 0.002 Å
• α: 90°
• β: 94.51 ± 0.02°
• γ: 90°
• Cell volume: 750 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.757
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No