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Information card for entry 4085513
Preview
Coordinates | 4085513.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H40 F6 Ir N4 O2 P |
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Calculated formula | C32 H40 F6 Ir N4 O2 P |
SMILES | [Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)(=C1N(C=CN1Cc1ccccc1OC)C)=C1N(C=CN1Cc1ccccc1OC)C.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Mechanistic Insights into Transfer Hydrogenation Catalysis by [Ir(cod)(NHC)2]+Complexes with Functionalized N-Heterocyclic Carbene Ligands |
Authors of publication | Jiménez, M. Victoria; Fernández-Tornos, Javier; Pérez-Torrente, Jesús J.; Modrego, Francisco J.; Garc\?ía-Orduña, Pilar; Oro, Luis A. |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 5 |
Pages of publication | 926 |
a | 10.946 ± 0.004 Å |
b | 11.935 ± 0.004 Å |
c | 14.097 ± 0.005 Å |
α | 101.745 ± 0.007° |
β | 107.631 ± 0.006° |
γ | 101.754 ± 0.007° |
Cell volume | 1647.4 ± 1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0664 |
Residual factor for significantly intense reflections | 0.054 |
Weighted residual factors for significantly intense reflections | 0.1353 |
Weighted residual factors for all reflections included in the refinement | 0.1435 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4085513.html
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Users of the data should acknowledge the original authors of the
structural data.