Information card for entry 7005171

Structure parameters

• Chemical name: pyrimidine-4,6-dicarboxylic acid dihydrate
• Formula: C6 H8 N2 O6
• Calculated formula: C6 H8 N2 O6
• SMILES: n1cnc(cc1C(=O)O)C(=O)O.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: 6.0866 ± 0.0005 Å
• b: 7.367 ± 0.001 Å
• c: 10.6488 ± 0.0008 Å
• α: 99.559 ± 0.009°
• β: 94.174 ± 0.007°
• γ: 111.73 ± 0.013°
• Cell volume: 432.68 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No