Information card for entry 2017668

Structure parameters

• Common name: benzamidinium diliturate dihydrate
• Chemical name: benzamidinium 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate dihydrate
• Formula: C11 H15 N5 O7
• Calculated formula: C11 H15 N5 O7
• SMILES: O=C1NC(=O)C(=C([O-])N1)N(=O)=O.NC(=[NH2+])c1ccccc1.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: 10.7607 ± 0.0003 Å
• b: 5.0998 ± 0.0002 Å
• c: 27.2412 ± 0.0005 Å
• α: 90°
• β: 98.2485 ± 0.0011°
• γ: 90°
• Cell volume: 1479.46 ± 0.08 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: 0.0748
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes