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Information card for entry 4066744
Preview
| Coordinates | 4066744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 8c |
|---|---|
| Formula | C31 H24 Ir N3 O2 |
| Calculated formula | C31 H24 Ir N3 O2 |
| SMILES | [Ir]123([O]=C(O1)C)([n]1c(c4c3cccc4)cccc1)=C1N(c3cccc4cccc(N1C)c34)c1c2cccc1 |
| 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 | 9.3601 ± 0.0019 Å |
| b | 11.5707 ± 0.0019 Å |
| c | 12.387 ± 0.0017 Å |
| α | 90.651 ± 0.001° |
| β | 109.792 ± 0.005° |
| γ | 109.833 ± 0.007° |
| Cell volume | 1175.3 ± 0.4 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 | 0.0435 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.182 |
| 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. |
4066744.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066744.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066744.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. |
4066744.cif |
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