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Information card for entry 4514625
Preview
| Coordinates | 4514625.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H45 F6 N O6 P4 Ru S2 |
|---|---|
| Calculated formula | C46 H45 F6 N O6 P4 Ru S2 |
| SMILES | [Ru]123([P](CC[P]3(CC[P]1(c1ccccc1)c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Acid-Assisted Hydrogenation of CO2 to Methanol in a Homogeneous Catalytic Cascade System |
| Authors of publication | Chu, Wan-Yi; Culakova, Zuzana; Wang, Bernie T.; Goldberg, Karen I. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 9317 |
| a | 17.445 ± 0.003 Å |
| b | 19.175 ± 0.003 Å |
| c | 28.449 ± 0.004 Å |
| α | 90° |
| β | 95.41 ± 0.009° |
| γ | 90° |
| Cell volume | 9474 ± 3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4514625.cif |
| 219810 | 2019-10-28 | cif/ Adding structures of 4514625 via cif-deposit CGI script. |
4514625.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.