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Information card for entry 4516739
Preview
| Coordinates | 4516739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [(dmpbz)2Co(CH3CN)2][BF4]2,(CH3CN)2 |
|---|---|
| Formula | C28 H44 B2 Co F8 N4 P4 |
| Calculated formula | C28 H44 B2 Co F8 N4 P4 |
| SMILES | [B](F)(F)(F)[F-].c12ccccc1[P](C)(C)[Co]1([N]#CC)([N]#CC)([P]2(C)C)[P](c2ccccc2[P]1(C)C)(C)C.N#CC.[B](F)(F)(F)[F-].N#CC |
| Title of publication | Understanding the Relationship Between Kinetics and Thermodynamics in CO2 Hydrogenation Catalysis |
| Authors of publication | Jeletic, Matthew S.; Hulley, Elliott B.; Helm, Monte L.; Mock, Michael T.; Appel, Aaron M.; Wiedner, Eric S.; Linehan, John C. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 9 |
| Pages of publication | 6008 |
| a | 10.0889 ± 0.0005 Å |
| b | 10.4012 ± 0.0005 Å |
| c | 10.9505 ± 0.0006 Å |
| α | 114.987 ± 0.003° |
| β | 111.721 ± 0.002° |
| γ | 93.719 ± 0.003° |
| Cell volume | 933.62 ± 0.09 Å3 |
| Cell temperature | 140 K |
| Ambient diffraction temperature | 140 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| 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 |
| 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. |
4516739.cif |
| 239500 | 2019-11-24 | cif/ Adding structures of 4516739, 4516740, 4516741 via cif-deposit CGI script. |
4516739.cif |
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Users of the data should acknowledge the original authors of the
structural data.