Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4066743
Preview
| Coordinates | 4066743.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 7 |
|---|---|
| Formula | C147 H110 Cl10 Ir4 N16 |
| Calculated formula | C147 H110 Cl10 Ir4 N16 |
| SMILES | [Ir]123([Cl][Ir]45([Cl]1)(=C1N(c6cccc7cccc(N1C)c67)c1c4cccc1)=C1N(c4cccc6cccc(N1C)c46)c1c5cccc1)(=C1N(c4cccc5cccc(N1C)c45)c1c2cccc1)=C1N(c2cccc4cccc(N1C)c24)c1c3cccc1.ClCCl.ClCCl |
| 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 | 13.478 ± 0.003 Å |
| b | 24.877 ± 0.005 Å |
| c | 38.426 ± 0.007 Å |
| α | 90° |
| β | 93.949 ± 0.002° |
| γ | 90° |
| Cell volume | 12853 ± 5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 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 | 0.1357 |
| Residual factor for significantly intense reflections | 0.0983 |
| Weighted residual factors for significantly intense reflections | 0.234 |
| Weighted residual factors for all reflections included in the refinement | 0.2644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| 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. |
4066743.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066743.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066743.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. |
4066743.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.