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Information card for entry 4514031
Preview
| Coordinates | 4514031.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H34 Fe I2 Ni P2 |
|---|---|
| Calculated formula | C40 H34 Fe I2 Ni P2 |
| SMILES | I[Ni]1(I)[P]([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]%10[cH]9[cH]8[cH]72)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1 |
| 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 | 8.9532 ± 0.0002 Å |
| b | 10.0303 ± 0.0003 Å |
| c | 20.4331 ± 0.0011 Å |
| α | 91.917 ± 0.003° |
| β | 99.127 ± 0.004° |
| γ | 94.971 ± 0.002° |
| Cell volume | 1802.83 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0454 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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 |
|---|---|---|---|
| 194774 (current) | 2017-04-04 | cif/ Updating files of 4514030, 4514031, 4514060, 4514061 Original log message: Adding full bibliography for 4514030--4514061.cif. |
4514031.cif |
| 193403 | 2017-03-04 | cif/ Updating files of 4514030, 4514031 Original log message: Adding full bibliography for 4514030--4514031.cif. |
4514031.cif |
| 192238 | 2017-02-18 | cif/ Adding structures of 4514031 via cif-deposit CGI script. |
4514031.cif |
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Users of the data should acknowledge the original authors of the
structural data.