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Information card for entry 1560862
Preview
| Coordinates | 1560862.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H32 Cu N2 O2 |
|---|---|
| Calculated formula | C26 H32 Cu N2 O2 |
| SMILES | c12O[Cu]3([N](=Cc1cccc2)C1CCCCC1)[N](=Cc1c(cccc1)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 | 6.4641 ± 0.0004 Å |
| b | 7.7224 ± 0.0005 Å |
| c | 11.9925 ± 0.0007 Å |
| α | 97.647 ± 0.005° |
| β | 101.861 ± 0.005° |
| γ | 105.261 ± 0.005° |
| Cell volume | 553.99 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0252 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0692 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| 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. |
1560862.cif |
| 262797 | 2021-03-06 | cif/ Adding structures of 1560861, 1560862, 1560863, 1560864 via cif-deposit CGI script. |
1560862.cif |
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Users of the data should acknowledge the original authors of the
structural data.