Information card for entry 2237770

Structure parameters

• Chemical name: Pyrimidine-4-carboxylic acid
• Formula: C5 H4 N2 O2
• Calculated formula: C5 H4 N2 O2
• SMILES: OC(=O)c1ccncn1
• Title of publication: Pyrimidine-4-carboxylic acid
• Authors of publication: Kiegiel, Katarzyna; Starosta, Wojciech; Leciejewicz, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o885
• a: 6.008 ± 0.0012 Å
• b: 6.3519 ± 0.0013 Å
• c: 7.4834 ± 0.0015 Å
• α: 90°
• β: 112.2 ± 0.03°
• γ: 90°
• Cell volume: 264.41 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes