Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554525
Preview
| Coordinates | 1554525.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H38 N6 O9 S2 |
|---|---|
| Calculated formula | C26 H38 N6 O9 S2 |
| SMILES | n1nc(nnc1CC[NH+]1CCOCC1)CC[NH+]1CCOCC1.S(=O)(=O)([O-])c1ccccc1.S(=O)(=O)([O-])c1ccccc1.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 | 15.1627 ± 0.0005 Å |
| b | 6.4915 ± 0.0004 Å |
| c | 29.4057 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2894.4 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0311 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| 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. |
1554525.cif |
| 237310 | 2019-11-24 | cif/ Adding structures of 1554523, 1554524, 1554525 via cif-deposit CGI script. |
1554525.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.