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Information card for entry 4513819
Preview
| Coordinates | 4513819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H29 Cl F6 N3 O2 P3 Ru |
|---|---|
| Calculated formula | C21 H29 Cl F6 N3 O2 P3 Ru |
| SMILES | [Ru]12([P](C)(C)C)([P](C)(C)C)(Cl)[n]3c(O)cccc3c3[n]1c(ccc3)c1[n]2c(O)ccc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Simple Ligand Modifications with Pendent OH Groups Dramatically Impact the Activity and Selectivity of Ruthenium Catalysts for Transfer Hydrogenation: The Importance of Alkali Metals |
| Authors of publication | Moore, Cameron M.; Bark, Byongjoo; Szymczak, Nathaniel K. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 1981 |
| a | 12.1467 ± 0.0002 Å |
| b | 17.3624 ± 0.0004 Å |
| c | 12.8848 ± 0.0009 Å |
| α | 90° |
| β | 90.182 ± 0.006° |
| γ | 90° |
| Cell volume | 2717.3 ± 0.2 Å3 |
| Cell temperature | 85 K |
| Ambient diffraction temperature | 85 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0724 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1722 |
| Weighted residual factors for all reflections included in the refinement | 0.1817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4513819.cif |
| 181422 | 2016-04-04 | cif/ Updating files of 4513817, 4513818, 4513819, 4513820, 4513821 Original log message: Adding full bibliography for 4513817--4513821.cif. |
4513819.cif |
| 176792 | 2016-02-21 | cif/ Adding structures of 4513819 via cif-deposit CGI script. |
4513819.cif |
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Users of the data should acknowledge the original authors of the
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