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Information card for entry 7221717
Preview
| Coordinates | 7221717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H39 Cu N7 O6 |
|---|---|
| Calculated formula | C40 H39 Cu N7 O6 |
| SMILES | [Cu]12(Oc3c(OC)cccc3C=[N]1c1c(n(n(c1=O)c1ccccc1)C)C)Oc1c(OC)cccc1C=[N]2c1c(n(n(c1=O)c1ccccc1)C)C.N#CC |
| Title of publication | Cobalt(ii/iii), nickel(ii) and copper(ii) coordination clusters employing a monoanionic Schiff base ligand: synthetic, topological and computational mechanistic aspects |
| Authors of publication | Loukopoulos, Edward; Berkoff, Benjamin; Griffiths, Kieran; Keeble, Victoria; Dokorou, Vassiliki N.; Tsipis, Athanassios C.; Escuer, Albert; Kostakis, George E. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 35 |
| Pages of publication | 6753 |
| a | 10.5901 ± 0.0009 Å |
| b | 12.6454 ± 0.001 Å |
| c | 14.7745 ± 0.0012 Å |
| α | 72.448 ± 0.007° |
| β | 82.861 ± 0.007° |
| γ | 88.524 ± 0.007° |
| Cell volume | 1871.7 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221717.cif |
| 171035 | 2015-12-09 | cif/ Updating files of 7221715, 7221716, 7221717, 7221718, 7221719, 7221720, 7221721, 7221722, 7221723, 7221724 Original log message: Adding full bibliography for 7221715--7221724.cif. |
7221717.cif |
| 152715 | 2015-08-04 | cif/ Adding structures of 7221715, 7221716, 7221717, 7221718, 7221719, 7221720, 7221721, 7221722, 7221723, 7221724 via cif-deposit CGI script. |
7221717.cif |
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