Information card for entry 2218330

Structure parameters

• Common name: <i>N</i>,<i>N</i>',<i>N</i>''-Triphenylguanidinium 5-nitrouracilate
• Chemical name: <i>N</i>,<i>N</i>',<i>N</i>''-Triphenylguanidinium 5-nitro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide
• Formula: C23 H20 N6 O4
• Calculated formula: C23 H20 N6 O4
• SMILES: O=C1N=CC(N(=O)=O)=C([O-])N1.N(C(=[N+]c1ccccc1)Nc1ccccc1)c1ccccc1
• Title of publication: <i>N</i>,<i>N</i>',<i>N</i>''-Triphenylguanidinium 5-nitro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide
• Authors of publication: Pereira Silva, P. S.; Domingos, S. R.; Ramos Silva, M.; Paixão, J. A.; Matos Beja, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1082 - o1083
• a: 10.7495 ± 0.0004 Å
• b: 15.6892 ± 0.0007 Å
• c: 15.5624 ± 0.0007 Å
• α: 90°
• β: 123.456 ± 0.003°
• γ: 90°
• Cell volume: 2189.74 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1286
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes