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Information card for entry 2242356
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| Coordinates | 2242356.cif |
|---|---|
| Structure factors | 2242356.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Bis(2,6-diamino-4-chloropyrimidin-1-ium) naphthalene-1,5-disulfonate |
|---|---|
| Chemical name | Bis(2,6-diamino-4-chloropyrimidin-1-ium) naphthalene-1,5-disulfonate |
| Formula | C18 H18 Cl2 N8 O6 S2 |
| Calculated formula | C18 H18 Cl2 N8 O6 S2 |
| SMILES | Clc1nc([nH+]c(N)c1)N.Clc1nc([nH+]c(N)c1)N.S(=O)(=O)([O-])c1cccc2c1cccc2S(=O)(=O)[O-] |
| Title of publication | Supramolecular interactions in 2,6-diamino-4-chloropyrimidin-1-ium 5-chlorosalicylate and bis(2,6-diamino-4-chloropyrimidin-1-ium) naphthalene-1,5-disulfonate |
| Authors of publication | Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| Pages of publication | 237 - 241 |
| a | 9.1696 ± 0.0004 Å |
| b | 13.0848 ± 0.0007 Å |
| c | 9.9663 ± 0.0005 Å |
| α | 90° |
| β | 90.526 ± 0.005° |
| γ | 90° |
| Cell volume | 1195.73 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242356.cif 2242356.hkl |
| 205877 | 2018-01-30 | cif/ hkl/ Adding structures of 2242355, 2242356 via cif-deposit CGI script. |
2242356.cif 2242356.hkl |
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Users of the data should acknowledge the original authors of the
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