Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4134310
Preview
Coordinates | 4134310.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H62 Co O4 P2 |
---|---|
Calculated formula | C36 H62 Co O4 P2 |
SMILES | [C@@H]1(CC[C@H](C(C)C)[P]21c1ccccc1[P]1([C@H](CC[C@@H]1C(C)C)C(C)C)[Co]1342(OC(=[O]1)C(C)(C)C)C(C(C)(C)C)(=[O]4)O3)C(C)C |
Title of publication | Cobalt-Catalyzed Asymmetric Hydrogenation of α, β-Unsaturated Carboxylic Acids by Homolytic H2 Cleavage. |
Authors of publication | Zhong, Hongyu; Shevlin, Michael; Chirik, Paul J. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2020 |
a | 10.173 ± 0.0005 Å |
b | 17.9914 ± 0.0009 Å |
c | 20.5132 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3754.5 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0728 |
Residual factor for significantly intense reflections | 0.0444 |
Weighted residual factors for significantly intense reflections | 0.0804 |
Weighted residual factors for all reflections included in the refinement | 0.0891 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4134310.html
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.