Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071390
Preview
Coordinates | 4071390.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (1-butyl-3-methyl-4-imidazolin-2-ylidene)(η^4^-cycloocta-1,5-diene) (thiocyanato-S)rhodium(I) |
---|---|
Formula | C17 H26 N3 Rh S |
Calculated formula | C17 H26 N3 Rh S |
SMILES | [Rh]123(=C4N(C=CN4C)CCCC)([CH]4=[CH]1CC[CH]2=[CH]3CC4)SC#N |
Title of publication | Rhodium(I) N-Heterocyclic Carbene Complexes as Highly Selective Catalysts for 1-Hexene Hydroformylation |
Authors of publication | Gil, Wojciech; Trzeciak, Anna M.; Ziółkowski, Józef J. |
Journal of publication | Organometallics |
Year of publication | 2008 |
Journal volume | 27 |
Journal issue | 16 |
Pages of publication | 4131 |
a | 11.936 ± 0.003 Å |
b | 8.874 ± 0.002 Å |
c | 16.722 ± 0.005 Å |
α | 90° |
β | 97.1 ± 0.03° |
γ | 90° |
Cell volume | 1757.6 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0303 |
Residual factor for significantly intense reflections | 0.0235 |
Weighted residual factors for significantly intense reflections | 0.0663 |
Weighted residual factors for all reflections included in the refinement | 0.071 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.202 |
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/4071390.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.