Information card for entry 2021907

Structure parameters

• Chemical name: 2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate
• Formula: C4 H11 F N5 O4 P
• Calculated formula: C4 H11 F N5 O4 P
• Title of publication: Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature
• Authors of publication: Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 1114
• a: 20.5237 ± 0.0006 Å
• b: 8.8033 ± 0.0002 Å
• c: 13.8813 ± 0.0004 Å
• α: 90°
• β: 128.85 ± 0.001°
• γ: 90°
• Cell volume: 1953.22 ± 0.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for significantly intense reflections: 2.56
• Goodness-of-fit parameter for all reflections included in the refinement: 2.45
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No