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Information card for entry 4069195
Preview
| Coordinates | 4069195.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | jonll31 |
|---|---|
| Formula | C24 H27 Cl Ir N |
| Calculated formula | C24 H27 Cl Ir N |
| SMILES | [Ir]12345(Cl)([N](=Cc6c1ccc(c6)C)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
| Title of publication | C−H Activation of Phenyl Imines and 2-Phenylpyridines with [Cp*MCl2]2(M = Ir, Rh): Regioselectivity, Kinetics, and Mechanism |
| Authors of publication | Li, Ling; Brennessel, William W.; Jones, William D. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 12 |
| Pages of publication | 3492 |
| a | 7.5379 ± 0.0006 Å |
| b | 15.6736 ± 0.0013 Å |
| c | 17.8344 ± 0.0015 Å |
| α | 90° |
| β | 101.987 ± 0.001° |
| γ | 90° |
| Cell volume | 2061.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0372 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0503 |
| Weighted residual factors for all reflections included in the refinement | 0.0541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178580 (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 4/06/91. |
4069195.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069195.cif |
| 40177 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069192, 4069193, 4069194, 4069195, 4069196, 4069197, 4069198, 4069199, 4069200, 4069201, 4069202, 4069203 via cif-deposit CGI script. |
4069195.cif |
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Users of the data should acknowledge the original authors of the
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