Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514658
Preview
Coordinates | 4514658.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H48 Cl4 F12 Ru4 |
---|---|
Calculated formula | C40 H48 Cl4 F12 Ru4 |
SMILES | [Ru]123456([Cl]7[Ru]89%10%11%12([Cl]%13[Ru]%14%15%16%177([Cl]2[Ru]27%18%19%13([Cl]18)[c]1([c]7([c]%18([c]2(C)[c]%191C(F)(F)F)C)C)C)[c]1([c]%14([c]%15([c]%16([c]%171C(F)(F)F)C)C)C)C)[c]1([c]%11([c]%12([c]9([c]%101C(F)(F)F)C)C)C)C)[c]1([c]5([c]3([c]4([c]61C)C)C(F)(F)F)C)C |
Title of publication | Dynamic π-Bonding of Imidazolyl Substituent in a Formally 16-Electron Cp*Ru(κ2-P,N)+ Catalyst Allows Dramatic Rate Increases in (E)-Selective Monoisomerization of Alkenes |
Authors of publication | Paulson, Erik R.; Moore, Curtis E.; Rheingold, Arnold L.; Pullman, David P.; Sindewald, Ryan W.; Cooksy, Andrew L.; Grotjahn, Douglas B. |
Journal of publication | ACS Catalysis |
Year of publication | 2019 |
Journal volume | 9 |
Journal issue | 8 |
Pages of publication | 7217 |
a | 11.6853 ± 0.0006 Å |
b | 20.7278 ± 0.001 Å |
c | 21.1082 ± 0.001 Å |
α | 114.576 ± 0.002° |
β | 96.847 ± 0.001° |
γ | 99.355 ± 0.001° |
Cell volume | 4487.1 ± 0.4 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0397 |
Residual factor for significantly intense reflections | 0.0285 |
Weighted residual factors for significantly intense reflections | 0.0601 |
Weighted residual factors for all reflections included in the refinement | 0.0654 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation probe | x-ray |
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/4514658.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.