Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7039678
Preview
Coordinates | 7039678.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C53 H69 Cl2 F3 N2 O4 P Rh S |
---|---|
Calculated formula | C53 H69 Cl2 F3 N2 O4 P Rh S |
SMILES | [Rh]123(Cl)(=C4N(c5c(cccc5C(C)C)C(C)C)C([P+](c5ccccc5)(C)c5ccccc5)=C(Cl)N4c4c(C(C)C)cccc4C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC |
Title of publication | Cationic 5-phosphonio-substituted N-heterocyclic carbenes. |
Authors of publication | Schwedtmann, Kai; Schoemaker, Robin; Hennersdorf, Felix; Bauzá, Antonio; Frontera, Antonio; Weiss, Robert; Weigand, Jan J. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 28 |
Pages of publication | 11384 - 11396 |
a | 10.8203 ± 0.0003 Å |
b | 14.3026 ± 0.0004 Å |
c | 18.3756 ± 0.0002 Å |
α | 71.9557 ± 0.0017° |
β | 88.5118 ± 0.0016° |
γ | 78.384 ± 0.002° |
Cell volume | 2646.51 ± 0.11 Å3 |
Cell temperature | 100.1 ± 0.2 K |
Ambient diffraction temperature | 100.1 ± 0.2 K |
Number of distinct elements | 9 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0412 |
Residual factor for significantly intense reflections | 0.0376 |
Weighted residual factors for significantly intense reflections | 0.1035 |
Weighted residual factors for all reflections included in the refinement | 0.1086 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/7039678.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.