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Information card for entry 4081835
Preview
| Coordinates | 4081835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H34 F6 Ir N2 P |
|---|---|
| Calculated formula | C28 H34 F6 Ir N2 P |
| SMILES | c12ccccc1[C@H]1CC[C@H](c3ccccc3)[NH]1[Ir]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)[N]#CC.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Cyclometalation of (2R,5R)-2,5-Diphenylpyrrolidine and 2-Phenyl-2-imidazoline Ligands with Half-Sandwich Iridium(III) and Rhodium(III) Complexes |
| Authors of publication | Féghali, Elias; Barloy, Laurent; Issenhuth, Jean-Thomas; Karmazin-Brelot, Lydia; Bailly, Corinne; Pfeffer, Michel |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 21 |
| Pages of publication | 6186 |
| a | 14.8399 ± 0.0003 Å |
| b | 11.5128 ± 0.0003 Å |
| c | 17.2596 ± 0.0004 Å |
| α | 90° |
| β | 107.565 ± 0.001° |
| γ | 90° |
| Cell volume | 2811.3 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0526 |
| Weighted residual factors for all reflections included in the refinement | 0.0577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178707 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/18. |
4081835.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4081835.cif |
| 91779 | 2013-12-13 | cif/ Adding structures of 4081834, 4081835, 4081836, 4081837, 4081838, 4081839, 4081840, 4081841 via cif-deposit CGI script. |
4081835.cif |
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Users of the data should acknowledge the original authors of the
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