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Information card for entry 2020765
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| Coordinates | 2020765.cif |
|---|---|
| Structure factors | 2020765.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,6-Diamino-4-chloropyrimidinium 2-carboxy-3-nitrobenzoate |
|---|---|
| Formula | C12 H10 Cl N5 O6 |
| Calculated formula | C12 H10 Cl N5 O6 |
| SMILES | Clc1nc([nH+]c(N)c1)N.[O-]C(=O)c1c(c(N(=O)=O)ccc1)C(=O)O |
| 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 | 7.1403 ± 0.0004 Å |
| b | 8.6745 ± 0.0006 Å |
| c | 11.573 ± 0.0007 Å |
| α | 93.721 ± 0.005° |
| β | 93.714 ± 0.004° |
| γ | 104.23 ± 0.005° |
| Cell volume | 690.94 ± 0.08 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 | 0.0746 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199066 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2020765, 2020766 via cif-deposit CGI script. |
2020765.cif 2020765.hkl |
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Users of the data should acknowledge the original authors of the
structural data.