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Information card for entry 4065377
Preview
| Coordinates | 4065377.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H30 B Br F4 Ir N3 O |
|---|---|
| Calculated formula | C22 H30 B Br F4 Ir N3 O |
| SMILES | [IrH]123(Br)(=C4N(C=CN4C)Cc4ccccc4OC)([CH]4=[CH]1CC[CH]3=[CH]2CC4)[N]#CC.[B](F)(F)(F)[F-] |
| Title of publication | Iridium(I) Complexes with Hemilabile N-Heterocyclic Carbenes: Efficient and Versatile Transfer Hydrogenation Catalysts |
| Authors of publication | Jiménez, M. Victoria; Fernández-Tornos, Javier; Pérez-Torrente, Jesús J.; Modrego, Francisco J.; Winterle, Sonja; Cunchillos, Carmen; Lahoz, Fernando J.; Oro, Luis A. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 20 |
| Pages of publication | 5493 |
| a | 14.611 ± 0.003 Å |
| b | 7.7625 ± 0.0016 Å |
| c | 21.751 ± 0.005 Å |
| α | 90° |
| β | 96.143 ± 0.003° |
| γ | 90° |
| Cell volume | 2452.8 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0278 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0558 |
| Weighted residual factors for all reflections included in the refinement | 0.0564 |
| 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 |
|---|---|---|---|
| 178546 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/53. |
4065377.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065377.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065377.cif |
| 33267 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065376, 4065377 via cif-deposit CGI script. |
4065377.cif |
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