Information card for entry 2226434

Structure parameters

• Chemical name: 2-Amino-4,6-dimethylpyrimidin-1-ium 1-oxo-2,6,7-trioxa-1λ^5^-phosphabicyclo[2.2.2]octane-4-carboxylate
• Formula: C11 H16 N3 O6 P
• Calculated formula: C11 H16 N3 O6 P
• SMILES: P12(=O)OCC(C(=O)[O-])(CO1)CO2.Nc1[nH+]c(cc(n1)C)C
• Title of publication: 2-Amino-4,6-dimethylpyrimidin-1-ium 1-oxo-2,6,7-trioxa-1λ^5^-phosphabicyclo[2.2.2]octane-4-carboxylate
• Authors of publication: Hou, Xu-Feng; Li, Gong-Chun; Lai, Peng-Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1528
• a: 9.508 ± 0.0013 Å
• b: 6.187 ± 0.0008 Å
• c: 23.974 ± 0.002 Å
• α: 90°
• β: 99.611 ± 0.005°
• γ: 90°
• Cell volume: 1390.5 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0543
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes