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Information card for entry 4063528
Preview
| Coordinates | 4063528.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H34 Cl Ir N2 |
|---|---|
| Calculated formula | C31 H34 Cl Ir N2 |
| SMILES | C1(N(c2c(cccc2)N1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl |
| Title of publication | Flexible, Bowl-Shaped N-Heterocyclic Carbene Ligands: Substrate Specificity in Iridium-Catalyzed Ketone Hydrosilylation |
| Authors of publication | Chianese, Anthony R.; Mo, Allen; Datta, Dibyadeep |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 2 |
| Pages of publication | 465 - 472 |
| a | 7.9618 ± 0.0018 Å |
| b | 11.22 ± 0.003 Å |
| c | 16.253 ± 0.004 Å |
| α | 81.661 ± 0.003° |
| β | 83.367 ± 0.003° |
| γ | 70.772 ± 0.003° |
| Cell volume | 1352.8 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178530 (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 4/06/35. |
4063528.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063528.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063528.cif |
| 22852 | 2011-08-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4063528 via cif-deposit CGI script. |
4063528.cif |
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Users of the data should acknowledge the original authors of the
structural data.