Information card for entry 2237216

Structure parameters

• Common name: Cytosinium orotate dihydrate
• Chemical name: 4-Amino-2-oxo-1,2-dihydropyrimidin-3-ium 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate dihydrate
• Formula: C9 H13 N5 O7
• Calculated formula: C9 H13 N5 O7
• SMILES: O=c1[nH+]ccc(N)[nH]1.O=C1NC(=CC(=O)N1)C(=O)[O-].O.O
• Title of publication: Cytosinium orotate dihydrate
• Authors of publication: Portalone, Gustavo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o14 - o15
• a: 5.1486 ± 0.0002 Å
• b: 15.1631 ± 0.0006 Å
• c: 16.4206 ± 0.0007 Å
• α: 90°
• β: 90.562 ± 0.003°
• γ: 90°
• Cell volume: 1281.87 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes