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Information card for entry 4514061
Preview
| Coordinates | 4514061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H64 Fe2 I2 Ni2 O P4 |
|---|---|
| Calculated formula | C72 H64 Fe2 I2 Ni2 O P4 |
| Title of publication | When Weaker Can Be Tougher: The Role of Oxidation State (I) in P- vs N-Ligand-Derived Ni-Catalyzed Trifluoromethylthiolation of Aryl Halides. |
| Authors of publication | Kalvet, Indrek; Guo, Qianqian; Tizzard, Graham J.; Schoenebeck, Franziska |
| Journal of publication | ACS catalysis |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 2126 - 2132 |
| a | 23.6771 ± 0.0005 Å |
| b | 13.9547 ± 0.0003 Å |
| c | 19.1841 ± 0.0004 Å |
| α | 90° |
| β | 90.394 ± 0.002° |
| γ | 90° |
| Cell volume | 6338.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0735 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514061.cif |
| 194774 | 2017-04-04 | cif/ Updating files of 4514030, 4514031, 4514060, 4514061 Original log message: Adding full bibliography for 4514030--4514061.cif. |
4514061.cif |
| 192852 | 2017-03-03 | cif/ Adding structures of 4514061 via cif-deposit CGI script. |
4514061.cif |
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Users of the data should acknowledge the original authors of the
structural data.