Information card for entry 2017666

Structure parameters

• Common name: benzamidinidium orotate hemihydrate
• Chemical name: benzamidinidium 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate hemihydrate
• Formula: C12 H13 N4 O4.5
• Calculated formula: C12 H13 N4 O4.5
• SMILES: O=C1NC(=CC(=O)N1)C(=O)[O-].NC(=[NH2+])c1ccccc1.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: 27.2046 ± 0.0006 Å
• b: 7.3566 ± 0.0002 Å
• c: 12.6687 ± 0.0003 Å
• α: 90°
• β: 91.621 ± 0.002°
• γ: 90°
• Cell volume: 2534.41 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes