Information card for entry 2215817

Structure parameters

• Chemical name: 2,6-Diamino-5-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-ylmethyl)-4-oxopyrimidin-1-ium 3,5-dinitrobenzoate
• Formula: C16 H16 N10 O8
• Calculated formula: C16 H16 N10 O8
• SMILES: O=c1[nH]c([nH+]c(c1Cc1c(=O)[nH]c(N)nc1N)N)N.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 2,6-Diamino-5-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-ylmethyl)-4-oxopyrimidin-1-ium 3,5-dinitrobenzoate
• Authors of publication: Annamalai Subashini; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4408 - o4409
• a: 7.365 ± 0.002 Å
• b: 19.788 ± 0.003 Å
• c: 13.658 ± 0.002 Å
• α: 90°
• β: 92.7 ± 0.02°
• γ: 90°
• Cell volume: 1988.3 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0636
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes