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Information card for entry 2020766
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| Coordinates | 2020766.cif |
|---|---|
| Structure factors | 2020766.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,6-Diamino-4-chloropyrimidinium <i>p</i>-toluenesulfonate |
|---|---|
| Formula | C11 H15 Cl N4 O4 S |
| Calculated formula | C11 H15 Cl N4 O4 S |
| Title of publication | Supramolecular interactions in carboxylate and sulfonate salts of 2,6-diamino-4-chloropyrimidinium |
| Authors of publication | Mohana, Marimuthu; Thomas Muthiah, Packianathan; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 536 - 540 |
| a | 6.54 ± 0.0003 Å |
| b | 7.2557 ± 0.0004 Å |
| c | 15.7696 ± 0.0009 Å |
| α | 81.617 ± 0.005° |
| β | 89.511 ± 0.004° |
| γ | 74.154 ± 0.005° |
| Cell volume | 711.79 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199066 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2020765, 2020766 via cif-deposit CGI script. |
2020766.cif 2020766.hkl |
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Users of the data should acknowledge the original authors of the
structural data.