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Information card for entry 2312662
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| Coordinates | 2312662.cif |
|---|---|
| Structure factors | 2312662.hkl |
| Original IUCr paper | HTML |
| Common name | 2,4,6-Triaminopyrimidin-1-ium sorbate dihydrate |
|---|---|
| Chemical name | 2,4,6-Triaminopyrimidin-1-ium 2,4-hexadienoate dihydrate |
| Formula | C10 H19 N5 O4 |
| Calculated formula | C10 H19 N5 O4 |
| Title of publication | Hydrogen-bonding interactions in the salts 2,4,6-triaminopyrimidin-1-ium sorbate dihydrate, 2,4,6-triaminopyrimidin-1-ium N-phenylantharanilate and 2,4,6-triaminopyrimidin-1-ium p-toluenesulfonate. |
| Authors of publication | Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 11 |
| Pages of publication | 728 - 733 |
| a | 8.2507 ± 0.0004 Å |
| b | 8.587 ± 0.0004 Å |
| c | 10.6398 ± 0.0005 Å |
| α | 105.438 ± 0.002° |
| β | 109.18 ± 0.002° |
| γ | 94.887 ± 0.002° |
| Cell volume | 673.83 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0585 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1226 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296766 (current) | 2024-12-07 | cif/ Updating files of 2312662, 2312663, 2312664 Original log message: Adding full bibliography for 2312662--2312664.cif. |
2312662.cif 2312662.hkl |
| 295071 | 2024-10-05 | cif/ hkl/ Adding structures of 2312662, 2312663, 2312664 via cif-deposit CGI script. |
2312662.cif 2312662.hkl |
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Users of the data should acknowledge the original authors of the
structural data.