Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4111514
Preview
Coordinates | 4111514.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H50 Cl Ir N4 O |
---|---|
Calculated formula | C35 H50 Cl Ir N4 O |
SMILES | [Ir]12(Cl)(=C3N(C=CN3C(C)(C)C)C(C1)(C)C)(=C1N(C=CN1C(C)(C)C)C(C2)(C)C)C#[O].c1ccccc1.c1ccccc1 |
Title of publication | Interaction of a Bulky N-Heterocyclic Carbene Ligand with Rh(I) and Ir(I). Double C-H Activation and Isolation of Bare 14-Electron Rh(III) and Ir(III) Complexes |
Authors of publication | Natalie M. Scott; Reto Dorta; Edwin D. Stevens; Andrea Correa; Luigi Cavallo; Steven P. Nolan |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2005 |
Journal volume | 127 |
Pages of publication | 3516 - 3526 |
a | 13.9687 ± 0.0007 Å |
b | 16.8897 ± 0.0008 Å |
c | 15.5745 ± 0.0008 Å |
α | 90° |
β | 108.734 ± 0.001° |
γ | 90° |
Cell volume | 3479.8 ± 0.3 Å3 |
Cell temperature | 396 ± 2 K |
Ambient diffraction temperature | 396 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0448 |
Residual factor for significantly intense reflections | 0.0407 |
Weighted residual factors for significantly intense reflections | 0.0976 |
Weighted residual factors for all reflections included in the refinement | 0.0997 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
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/4111514.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.