Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4083632
Preview
Coordinates | 4083632.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H55 Cl Ir N5 |
---|---|
Calculated formula | C40 H55 Cl Ir N5 |
SMILES | [Ir]123(Cl)(=C4N(N=CN4[C@@H]([C@@H](C)CC)Cc4nc(nc(c4)CCCC)c4ccccc4)C45CC6CC(C4)CC(C5)C6)[CH]4CC[CH]1=[CH]2CC[CH]3=4 |
Title of publication | New Optically ActiveN-Heterocyclic Carbene Complexes for Hydrogenation: A Tale with an Atropisomeric Twist |
Authors of publication | Chen, Dianjun; Banphavichit, Vorawit; Reibenspies, Joe; Burgess, Kevin |
Journal of publication | Organometallics |
Year of publication | 2007 |
Journal volume | 26 |
Journal issue | 4 |
Pages of publication | 855 |
a | 13.942 ± 0.009 Å |
b | 14.236 ± 0.009 Å |
c | 18.453 ± 0.012 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3663 ± 4 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 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 | 0.0842 |
Residual factor for significantly intense reflections | 0.0629 |
Weighted residual factors for significantly intense reflections | 0.1141 |
Weighted residual factors for all reflections included in the refinement | 0.1202 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
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/4083632.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.