Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7117912
Preview
| Coordinates | 7117912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H34 Cl Ir N2 |
|---|---|
| Calculated formula | C33 H34 Cl Ir N2 |
| SMILES | C1(=[Ir]234([CH]5=[CH]2CC[CH]3=[CH]4CC5)Cl)N2C(=CN1C(c1ccccc1)c1ccccc1)CC[C@H]2c1ccccc1 |
| Title of publication | Chiral bicyclic NHC/Ir complexes for catalytic asymmetric transfer hydrogenation of ketones |
| Authors of publication | Kazuhiro Yoshida; Takumi Kamimura; Hiroshi Kuwabara; Akira Yanagisawa |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 15442 |
| a | 10.9592 ± 0.0012 Å |
| b | 11.0891 ± 0.0012 Å |
| c | 22.818 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2773 ± 0.6 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 165890 (current) | 2015-10-12 | cif/ Adding structures of 7117912, 7117913 via cif-deposit CGI script. |
7117912.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.