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Information card for entry 7221719
Preview
| Coordinates | 7221719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C76 H76 Co4 N12 O20 |
|---|---|
| Calculated formula | C76 H76 Co4 N12 O20 |
| SMILES | COc1cccc2=C[N]3[Co]45(Oc12)([O]1(CC2=C3C(=O)N(N2C)c2ccccc2)[Co]236([N](=Cc7cccc(c7O2)OC)C2C(=O)N(N(C=2C[O]43[Co]234(Oc7c(cccc7C=[N]2C2C(=O)N(N(C=2C[O]53[Co]231(Oc1c(cccc1C=[N]2C1C(=O)N(N(C=1C[O]643)C)c1ccccc1)OC)[OH2])C)c1ccccc1)OC)[OH2])C)c1ccccc1)[OH2])[OH2] |
| 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 | 15.0627 ± 0.0005 Å |
| b | 15.0627 ± 0.0005 Å |
| c | 33.6307 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7630.3 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0652 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1378 |
| Weighted residual factors for all reflections included in the refinement | 0.15 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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. |
7221719.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. |
7221719.cif |
| 152715 | 2015-08-04 | cif/ Adding structures of 7221715, 7221716, 7221717, 7221718, 7221719, 7221720, 7221721, 7221722, 7221723, 7221724 via cif-deposit CGI script. |
7221719.cif |
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Users of the data should acknowledge the original authors of the
structural data.