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Information card for entry 4308121
Preview
| Coordinates | 4308121.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H51 Cu2 F6 N6 O6 S2 |
|---|---|
| Calculated formula | C30 H51 Cu2 F6 N6 O6 S2 |
| SMILES | [Cu]12[N](=Cc3cc(C=[N]4[Cu]5([N](C)(C)CCC[NH]5CCC4)OS(=O)(=O)C(F)(F)F)cc(c3)C(C)(C)C)CCC[NH]1CCC[N]2(C)C.FC(S(=O)(=O)[O-])(F)F |
| Title of publication | Fast O2 Binding at Dicopper Complexes Containing Schiff-Base Dinucleating Ligands |
| Authors of publication | Anna Company; Laura Gómez; Rubén Mas-Ballesté; Ivan V. Korendovych; Xavi Ribas; Albert Poater; Teodor Parella; Xavier Fontrodona; Jordi Benet-Buchholz; Miquel Solà; Que, Jr., Lawrence; Elena V. Rybak-Akimova; Miquel Costas |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 4997 - 5012 |
| a | 16.0444 ± 0.0016 Å |
| b | 14.7659 ± 0.0014 Å |
| c | 17.428 ± 0.0017 Å |
| α | 90° |
| β | 110.071 ± 0.002° |
| γ | 90° |
| Cell volume | 3878.1 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4308121.cif |
| 179119 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/81. |
4308121.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4308121.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308121.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4308121.cif |
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