Information card for entry 2023274

Structure parameters

• Chemical name: 6-Amino-2-oxo-2,3-dihydropyrimidin-1-ium 3-carboxypyridine-2-carboxylate
• Formula: C11 H10 N4 O5
• Calculated formula: C11 H10 N4 O5
• Title of publication: A salt from biologically active compounds pyridine-2,3-dicarboxylic (quinolinic) acid and cytosine
• Authors of publication: Książkiewicz, Olga
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• a: 3.6374 ± 0.0001 Å
• b: 11.3412 ± 0.0004 Å
• c: 26.751 ± 0.0008 Å
• α: 90°
• β: 92.162 ± 0.003°
• γ: 90°
• Cell volume: 1102.76 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes