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Information card for entry 7035869
Preview
| Coordinates | 7035869.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51 H47 F5 N2 P2 Ru |
|---|---|
| Calculated formula | C51 H47 F5 N2 P2 Ru |
| SMILES | [RuH]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=C1N(C(=C(N1CC)C)C)CC)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Stoichiometric and catalytic C-F bond activation by the trans-dihydride NHC complex [Ru(IEt2Me2)2(PPh3)2H2] (IEt2Me2 = 1,3-diethyl-4,5-dimethylimidazol-2-ylidene). |
| Authors of publication | Cybulski, Mateusz K.; Riddlestone, Ian M.; Mahon, Mary F.; Woodman, Timothy J.; Whittlesey, Michael K. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 45 |
| Pages of publication | 19597 - 19605 |
| a | 12.669 ± 0.0002 Å |
| b | 13.153 ± 0.0002 Å |
| c | 15.59 ± 0.0003 Å |
| α | 96.3 ± 0.001° |
| β | 105.626 ± 0.001° |
| γ | 116.893 ± 0.001° |
| Cell volume | 2148.64 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0516 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7035869.cif |
| 171174 | 2015-12-09 | cif/ Updating files of 7035867, 7035868, 7035869, 7035870 Original log message: Adding full bibliography for 7035867--7035870.cif. |
7035869.cif |
| 152285 | 2015-07-18 | cif/ Adding structures of 7035867, 7035868, 7035869, 7035870 via cif-deposit CGI script. |
7035869.cif |
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Users of the data should acknowledge the original authors of the
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