Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4120732
Preview
Coordinates | 4120732.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 8d-Cl |
---|---|
Formula | C37 H41 Cl Ir N3 Si |
Calculated formula | C37 H41 Cl Ir N3 Si |
SMILES | [Ir]1(Cl)([Si](CC)(CC)CC)([n]2c(c3c1cccc3)cccc2)=C1N(C)c2cccc3cccc(N1c1cc(cc(c1)C)C)c23 |
Title of publication | Hemilabile N-Xylyl-N'-methylperimidine Carbene Iridium Complexes as Catalysts for C-H Activation and Dehydrogenative Silylation: Dual Role of N-Xylyl Moiety for ortho-C-H Bond Activation and Reductive Bond Cleavage |
Authors of publication | Gyeongshin Choi; Hayato Tsurugi; Kazushi Mashima |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 13149 - 13161 |
a | 11.0299 ± 0.0013 Å |
b | 11.3492 ± 0.0008 Å |
c | 14.7789 ± 0.0013 Å |
α | 71.67 ± 0.04° |
β | 85.56 ± 0.05° |
γ | 68.28 ± 0.04° |
Cell volume | 1629.9 ± 0.7 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0831 |
Residual factor for significantly intense reflections | 0.0756 |
Weighted residual factors for significantly intense reflections | 0.1743 |
Weighted residual factors for all reflections included in the refinement | 0.1817 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4120732.html
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.