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Information card for entry 4066742
Preview
| Coordinates | 4066742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5 |
|---|---|
| Formula | C27 H28 Cl Ir N2 |
| Calculated formula | C27 H28 Cl Ir N2 |
| SMILES | [Ir]123(Cl)(=C4N(c5cccc6cccc(N4C)c56)Cc4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4 |
| Title of publication | Carboxylate Ligand-Induced Intramolecular C−H Bond Activation of Iridium Complexes withN-Phenylperimidine-Based Carbene Ligands |
| Authors of publication | Tsurugi, Hayato; Fujita, Shingo; Choi, Gyeongshin; Yamagata, Tsuneaki; Ito, Syoji; Miyasaka, Hiroshi; Mashima, Kazushi |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 18 |
| Pages of publication | 4120 |
| a | 10.0776 ± 0.0006 Å |
| b | 11.0501 ± 0.0008 Å |
| c | 11.8549 ± 0.0008 Å |
| α | 66.381 ± 0.002° |
| β | 71.959 ± 0.002° |
| γ | 68.485 ± 0.002° |
| Cell volume | 1104.57 ± 0.13 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0258 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0619 |
| Weighted residual factors for all reflections included in the refinement | 0.0621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178559 (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 4/06/67. |
4066742.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066742.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066742.cif |
| 33972 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066737, 4066738, 4066739, 4066740, 4066741, 4066742, 4066743, 4066744, 4066745, 4066746 via cif-deposit CGI script. |
4066742.cif |
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Users of the data should acknowledge the original authors of the
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