Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4069075
Preview
Coordinates | 4069075.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H72 Cl Ir N4 O2 |
---|---|
Calculated formula | C54 H72 Cl Ir N4 O2 |
SMILES | [Ir]1(OO1)(=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)(=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)Cl |
Title of publication | Sterically Encumbered Iridium Bis(N-heterocyclic carbene) Systems: Multiple C−H Activation Processes and Isomeric Normal/Abnormal Carbene Complexes |
Authors of publication | Tang, Christina Y.; Smith, William; Vidovic, Dragoslav; Thompson, Amber L.; Chaplin, Adrian B.; Aldridge, Simon |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 10 |
Pages of publication | 3059 |
a | 12.5993 ± 0.0002 Å |
b | 21.062 ± 0.0004 Å |
c | 19.8094 ± 0.0004 Å |
α | 90° |
β | 94.9484 ± 0.0007° |
γ | 90° |
Cell volume | 5237.16 ± 0.17 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 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 | 0.0905 |
Residual factor for significantly intense reflections | 0.0458 |
Weighted residual factors for all reflections | 0.1102 |
Weighted residual factors for significantly intense reflections | 0.0831 |
Weighted residual factors for all reflections included in the refinement | 0.1102 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9999 |
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/4069075.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.