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Information card for entry 2021905
Preview
| Coordinates | 2021905.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.56) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.44) 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 | 20.5473 ± 0.0007 Å |
| b | 8.8249 ± 0.0002 Å |
| c | 13.8851 ± 0.0005 Å |
| α | 90° |
| β | 128.914 ± 0.001° |
| γ | 90° |
| Cell volume | 1959.04 ± 0.11 Å3 |
| Cell temperature | 220 K |
| Ambient diffraction temperature | 220 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for significantly intense reflections | 2.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.93 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287890 (current) | 2023-11-30 | cif/2/02/19/ Changed data name '_chemical_name_moiety' to '_chemical_formula_moiety' in entry 2021905. |
2021905.cif |
| 246117 | 2019-12-26 | cif/ Adding structures of 2021898, 2021899, 2021900, 2021901, 2021902, 2021903, 2021904, 2021905, 2021906, 2021907, 2021908, 2021909, 2021910, 2021911, 2021912, 2021913 via cif-deposit CGI script. |
2021905.cif |
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Users of the data should acknowledge the original authors of the
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