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Information card for entry 1554524
Preview
| Coordinates | 1554524.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H36 N6 O10 |
|---|---|
| Calculated formula | C30 H36 N6 O10 |
| SMILES | c1(CC[NH+]2CCOCC2)nnc(CC[NH+]2CCOCC2)nn1.C(=O)(c1cccc(c1)C(=O)[O-])O.C(=O)(c1cccc(c1)C(=O)[O-])O |
| Title of publication | Supramolecular forces and their interplay in stabilizing complexes of organic anions: tuning binding selectivity in water |
| Authors of publication | Savastano, Matteo; Bazzicalupi, Carla; García-Gallarín, Celeste; López de la Torre, Maria Dolores; Bianchi, Antonio; Melguizo, Manuel |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 75 |
| a | 6.8698 ± 0.0001 Å |
| b | 14.4541 ± 0.0003 Å |
| c | 14.7842 ± 0.0003 Å |
| α | 90° |
| β | 95.204 ± 0.002° |
| γ | 90° |
| Cell volume | 1461.97 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0702 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1411 |
| Weighted residual factors for all reflections included in the refinement | 0.1714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554524.cif |
| 237310 | 2019-11-24 | cif/ Adding structures of 1554523, 1554524, 1554525 via cif-deposit CGI script. |
1554524.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.