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Information card for entry 1560864
Preview
| Coordinates | 1560864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H36 Cu N2 O2 |
|---|---|
| Calculated formula | C34 H36 Cu N2 O2 |
| SMILES | c12O[Cu]3([N](=Cc1c1ccccc1cc2)C1CCCCC1)[N](=Cc1c(ccc2ccccc12)O3)C1CCCCC1 |
| Title of publication | Supramolecular structures of NiII and CuII with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions |
| Authors of publication | Shiryaev, Alexey A.; Burkhanova, Tatyana M.; Mitoraj, Mariusz P.; Kukulka, Mercedes; Sagan, Filip; Mahmoudi, Ghodrat; Babashkina, Maria G.; Bolte, Michael; Safin, Damir A. |
| Journal of publication | IUCrJ |
| Year of publication | 2021 |
| Journal volume | 8 |
| Journal issue | 3 |
| a | 11.0325 ± 0.001 Å |
| b | 5.6889 ± 0.0003 Å |
| c | 21.554 ± 0.002 Å |
| α | 90° |
| β | 99.41 ± 0.007° |
| γ | 90° |
| Cell volume | 1334.59 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560864.cif |
| 262797 | 2021-03-06 | cif/ Adding structures of 1560861, 1560862, 1560863, 1560864 via cif-deposit CGI script. |
1560864.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.