Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4125419
Preview
| Coordinates | 4125419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H24 Cl4 F6 Rh2 |
|---|---|
| Calculated formula | C20 H24 Cl4 F6 Rh2 |
| SMILES | [c]12([c]3([c]4([c]5([c]1([Rh]12345([Cl][Rh]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C(F)(F)F)([Cl]1)Cl)Cl)C)C)C)C)C(F)(F)F |
| Title of publication | Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C-H Activation Reactions: An Experimental and Computational Study. |
| Authors of publication | Piou, Tiffany; Romanov-Michailidis, Fedor; Romanova-Michaelides, Maria; Jackson, Kelvin E.; Semakul, Natthawat; Taggart, Trevor D.; Newell, Brian S.; Rithner, Christopher D.; Paton, Robert S.; Rovis, Tomislav |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 3 |
| Pages of publication | 1296 - 1310 |
| a | 28.244 ± 0.003 Å |
| b | 28.244 ± 0.003 Å |
| c | 8.1899 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5658 ± 1.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0689 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193520 (current) | 2017-03-04 | cif/ Updating files of 4125410, 4125411, 4125412, 4125413, 4125414, 4125415, 4125416, 4125417, 4125418, 4125419, 4125420, 4125421, 4125422, 4125423, 4125424, 4125425, 4125426, 4125427, 4125428, 4125429 Original log message: Adding full bibliography for 4125410--4125429.cif. |
4125419.cif |
| 190024 | 2017-01-08 | cif/ Adding structures of 4125419 via cif-deposit CGI script. |
4125419.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.