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Information card for entry 4083791
Preview
Coordinates | 4083791.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C62 H63 B F24 Ir N O P2 |
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Calculated formula | C62 H63 B F24 Ir N O P2 |
SMILES | [IrH]12([P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)c1c(OC)cccc1.[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
Title of publication | orthoC−H Activation of Haloarenes and Anisole by an Electron-Rich Iridium(I) Complex: Mechanism and Origin of Regio- and Chemoselectivity. An Experimental and Theoretical Study |
Authors of publication | Ben-Ari, Eyal; Cohen, Revital; Gandelman, Mark; Shimon, Linda J. W.; Martin, Jan M. L.; Milstein, David |
Journal of publication | Organometallics |
Year of publication | 2006 |
Journal volume | 25 |
Journal issue | 13 |
Pages of publication | 3190 |
a | 18 ± 0.004 Å |
b | 18.742 ± 0.004 Å |
c | 19.172 ± 0.004 Å |
α | 90° |
β | 94.42 ± 0.03° |
γ | 90° |
Cell volume | 6449 ± 2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 8 |
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 | 0.0691 |
Residual factor for significantly intense reflections | 0.0391 |
Weighted residual factors for significantly intense reflections | 0.0852 |
Weighted residual factors for all reflections included in the refinement | 0.0978 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
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/4083791.html
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Users of the data should acknowledge the original authors of the
structural data.