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Information card for entry 2312664
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| Coordinates | 2312664.cif |
|---|---|
| Structure factors | 2312664.hkl |
| Original IUCr paper | HTML |
| Common name | 2,4,6-Triaminopyrimidin-1-ium <i>p</i>-toluenesulfonate |
|---|---|
| Chemical name | 2,4,6-Triaminopyrimidin-1-ium 4-methylbenzene-1-sulfonate |
| Formula | C11 H15 N5 O3 S |
| Calculated formula | C11 H15 N5 O3 S |
| 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 | 6.8382 ± 0.0003 Å |
| b | 8.3657 ± 0.0004 Å |
| c | 12.5848 ± 0.0006 Å |
| α | 92.727 ± 0.001° |
| β | 104.992 ± 0.002° |
| γ | 99.194 ± 0.001° |
| Cell volume | 683.5 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| 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. |
2312664.cif 2312664.hkl |
| 295071 | 2024-10-05 | cif/ hkl/ Adding structures of 2312662, 2312663, 2312664 via cif-deposit CGI script. |
2312664.cif 2312664.hkl |
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Users of the data should acknowledge the original authors of the
structural data.