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Information card for entry 4069193
Preview
| Coordinates | 4069193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | jonll25 |
|---|---|
| Formula | C24 H24 Cl F3 Ir N |
| Calculated formula | C24 H24 Cl F3 Ir N |
| SMILES | [Ir]12345(c6cc(ccc6C=[N]1c1ccccc1)C(F)(F)F)(Cl)[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 | 13.5991 ± 0.0012 Å |
| b | 8.3435 ± 0.0007 Å |
| c | 20.3322 ± 0.0018 Å |
| α | 90° |
| β | 108.636 ± 0.001° |
| γ | 90° |
| Cell volume | 2186 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0316 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections included in the refinement | 0.0506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4069193.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069193.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. |
4069193.cif |
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Users of the data should acknowledge the original authors of the
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