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Information card for entry 4124184
Preview
| Coordinates | 4124184.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H31 Cl4 N2 Rh |
|---|---|
| Calculated formula | C34 H31 Cl4 N2 Rh |
| SMILES | [Rh]12345(Cl)([n]6n7c(cc6)c(c(c6c7c1ccc6)c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.C(Cl)(Cl)Cl |
| Title of publication | Experimental and DFT Studies Explain Solvent Control of C-H Activation and Product Selectivity in the Rh(III)-Catalyzed Formation of Neutral and Cationic Heterocycles. |
| Authors of publication | Davies, David L.; Ellul, Charles E.; Macgregor, Stuart A.; McMullin, Claire L.; Singh, Kuldip |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 30 |
| Pages of publication | 9659 - 9669 |
| a | 11.467 ± 0.003 Å |
| b | 21.625 ± 0.005 Å |
| c | 13.371 ± 0.003 Å |
| α | 90° |
| β | 112.245 ± 0.004° |
| γ | 90° |
| Cell volume | 3068.9 ± 1.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0748 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1116 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| 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. |
4124184.cif |
| 154632 | 2015-09-06 | cif/ Updating files of 4124183, 4124184, 4124185, 4124186, 4124187, 4124188 Original log message: Adding full bibliography for 4124183--4124188.cif. |
4124184.cif |
| 152427 | 2015-07-23 | cif/ Adding structures of 4124184 via cif-deposit CGI script. |
4124184.cif |
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