Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071746
Preview
Coordinates | 4071746.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H37 Ir O P2 |
---|---|
Calculated formula | C27 H35 Ir O P2 |
SMILES | [Ir]12([P](c3cccc4cc5cccc([P]1(C(C)C)C(C)C)c5c2c34)(C(C)C)C(C)C)C#[O] |
Title of publication | Multiple C−H Activations of Methyltert-Butyl Ether at Pincer Iridium Complexes: Synthesis and Thermolysis of Ir(I) Fischer Carbenes1 |
Authors of publication | Romero, Patricio E.; Whited, Matthew T.; Grubbs, Robert H. |
Journal of publication | Organometallics |
Year of publication | 2008 |
Journal volume | 27 |
Journal issue | 14 |
Pages of publication | 3422 |
a | 8.2807 ± 0.0006 Å |
b | 14.1531 ± 0.001 Å |
c | 11.5174 ± 0.0009 Å |
α | 90° |
β | 106.646 ± 0.002° |
γ | 90° |
Cell volume | 1293.24 ± 0.17 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0991 |
Residual factor for significantly intense reflections | 0.0559 |
Weighted residual factors for significantly intense reflections | 0.1075 |
Weighted residual factors for all reflections included in the refinement | 0.127 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71073 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/4071746.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.