Information card for entry 2017667

Structure parameters

• Common name: benzamidinium isoorotate trihydrate
• Chemical name: benzamidinium 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate trihydrate
• Formula: C12 H18 N4 O7
• Calculated formula: C12 H18 N4 O7
• SMILES: O=C1NC=C(C(=O)N1)C(=O)[O-].[NH2+]=C(N)c1ccccc1.O.O.O
• Title of publication: Supramolecular association in proton-transfer adducts containing benzamidinium cations. I. Four molecular salts with uracil derivatives
• Authors of publication: Portalone, Gustavo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o295 - o301
• a: 11.3562 ± 0.0002 Å
• b: 6.0402 ± 0.0001 Å
• c: 22.3763 ± 0.0004 Å
• α: 90°
• β: 96.221 ± 0.002°
• γ: 90°
• Cell volume: 1525.84 ± 0.05 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes