Information card for entry 2017669

Structure parameters

• Common name: benzamidinidium 5-nitrouracilate
• Chemical name: benzamidinidium 5-nitro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide
• Formula: C11 H11 N5 O4
• Calculated formula: C11 H11 N5 O4
• SMILES: [O-]c1ncc(c(=O)[nH]1)N(=O)=O.NC(=[NH2+])c1ccccc1
• 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: 4.3625 ± 0.0004 Å
• b: 10.4461 ± 0.0011 Å
• c: 13.8556 ± 0.0012 Å
• α: 78.551 ± 0.007°
• β: 86.841 ± 0.008°
• γ: 84.051 ± 0.007°
• Cell volume: 615.13 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes