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Information card for entry 1556627
Preview
| Coordinates | 1556627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H30 Cu2 N4 O10 S2 |
|---|---|
| Calculated formula | C32 H30 Cu2 N4 O10 S2 |
| SMILES | c12c([N]3=Cc4ccccc4O[Cu]3([n]3cc[n](cc3)[Cu]34([N](c5c(cccc5)S(=O)(=O)O4)=Cc4ccccc4O3)[OH]C)([OH]C)OS1(=O)=O)cccc2 |
| Title of publication | Syntheses, Structures, and Catalytic Hydrocarbon Oxidation Properties of N-Heterocycle-Sulfonated Schiff Base Copper(II) Complexes |
| Authors of publication | Hazra, S.; Rocha, B.G.M.; Guedes da Silva, M.F.C.; Karmakar, A.; Pombeiro, A.J.L. |
| Journal of publication | Inorganics |
| Year of publication | 2019 |
| Journal volume | 7 |
| Pages of publication | 17 |
| a | 7.4426 ± 0.0004 Å |
| b | 10.2904 ± 0.0006 Å |
| c | 11.4557 ± 0.0007 Å |
| α | 75.615 ± 0.002° |
| β | 71.959 ± 0.003° |
| γ | 85.198 ± 0.002° |
| Cell volume | 808.05 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556627.cif |
| 245261 | 2019-12-17 | cif/ Adding structures of 1556624, 1556625, 1556626, 1556627, 1556628 via cif-deposit CGI script. |
1556627.cif |
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Users of the data should acknowledge the original authors of the
structural data.