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Information card for entry 1559280
Preview
| Coordinates | 1559280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C57 H40 Cu F18 N2 O P3 |
|---|---|
| Calculated formula | C57 H40 Cu F18 N2 O P3 |
| SMILES | [Cu]12([P](c3c4Oc5c(C(c4ccc3)(C)C)cccc5[P]1(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Ligand electronic fine-tuning and its repercussion on the photocatalytic activity and mechanistic pathways of the copper-photocatalysed aza-Henry reaction |
| Authors of publication | Li, Chenfei; Dickson, Robert; Rockstroh, Nils; Rabeah, Jabor; Cordes, David B.; Slawin, Alexandra M. Z.; Hünemörder, Paul; Spannenberg, Anke; Bühl, Michael; Mejía, Esteban; Zysman-Colman, Eli; Kamer, Paul C. J. |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 22 |
| Pages of publication | 7745 - 7756 |
| a | 11.4434 ± 0.0001 Å |
| b | 20.2661 ± 0.0002 Å |
| c | 27.9804 ± 0.0004 Å |
| α | 90° |
| β | 99.805 ± 0.001° |
| γ | 90° |
| Cell volume | 6394.24 ± 0.13 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0798 |
| Residual factor for significantly intense reflections | 0.0786 |
| Weighted residual factors for significantly intense reflections | 0.1611 |
| Weighted residual factors for all reflections included in the refinement | 0.1615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.173 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1559280.cif |
| 259600 | 2020-12-06 | cif/ Updating files of 1559279, 1559280 Original log message: Adding full bibliography for 1559279--1559280.cif. |
1559280.cif |
| 258207 | 2020-10-07 | cif/ Adding structures of 1559279, 1559280 via cif-deposit CGI script. |
1559280.cif |
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