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Information card for entry 4517170
Preview
| Coordinates | 4517170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H39 N O3 P2 Ru |
|---|---|
| Calculated formula | C49 H39 N O3 P2 Ru |
| SMILES | [Ru]123([P](c4ccccc4)(c4ccccc4)c4c(Oc5ccccc5[P]1(c1ccccc1)c1ccccc1)cccc4)([O]=C(O2)C)[n]1ccccc1c1c3cccc1 |
| Title of publication | Late-Stage Diversification by Selectivity Switch in meta-C‒H Activation: Evidence for Singlet Stabilization |
| Authors of publication | Korvorapun, Korkit; Kuniyil, Rositha; Ackermann, Lutz |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 435 |
| a | 19.1587 ± 0.0012 Å |
| b | 20.6734 ± 0.0011 Å |
| c | 20.688 ± 0.0009 Å |
| α | 90° |
| β | 107.466 ± 0.002° |
| γ | 90° |
| Cell volume | 7816.2 ± 0.7 Å3 |
| Cell temperature | 149.96 K |
| Ambient diffraction temperature | 149.96 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.024 |
| Residual factor for significantly intense reflections | 0.0217 |
| Weighted residual factors for significantly intense reflections | 0.0583 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245064 (current) | 2019-12-14 | cif/ Adding structures of 4517170 via cif-deposit CGI script. |
4517170.cif |
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