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Information card for entry 4065364
Preview
| Coordinates | 4065364.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H62 B Cl4 F4 Ir O3 P4 Ru |
|---|---|
| Calculated formula | C64 H62 B Cl4 F4 Ir O3 P4 Ru |
| SMILES | [Ir]12([C]3#[C](C)[Ru]3([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O]))(C#[O])C(=C(C)\C)\CC.[B](F)(F)(F)[F-].ClCCl.ClCCl |
| Title of publication | Facile Carbon‒Carbon Bond Formation and Multiple Carbon‒Hydrogen Bond Activations Promoted by Methylene-Bridged Iridium/Ruthenium Complexes |
| Authors of publication | MacDougall, Tiffany J.; Trepanier, Steven J.; Dutton, Jason L.; Ferguson, Michael J.; McDonald, Robert; Cowie, Martin |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 21 |
| Pages of publication | 5882 |
| a | 12.4286 ± 0.0006 Å |
| b | 15.0216 ± 0.0007 Å |
| c | 18.6676 ± 0.0008 Å |
| α | 95.2809 ± 0.0005° |
| β | 100.156 ± 0.0005° |
| γ | 112.256 ± 0.0005° |
| Cell volume | 3126.4 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
4065364.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065364.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065364.cif |
| 33258 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065361, 4065362, 4065363, 4065364 via cif-deposit CGI script. |
4065364.cif |
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Users of the data should acknowledge the original authors of the
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