Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4084493
Preview
Coordinates | 4084493.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [η^6^-9,10-dimethoxy-4H-cyclopenta[def]triphenylene]- (η^5^-pentamethylcyclopentadienyl)ruthenium(II) hexafluorophosphate |
---|---|
Formula | C31 H31 F6 O2 P Ru |
Calculated formula | C31 H31 F6 O2 P Ru |
SMILES | [Ru]123456789([cH]%10[cH]1[cH]2[c]13Cc2cccc3c%11cc(OC)c(OC)cc%11[c]4%10[c]51c23)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Site Selectivity of [RuCp*]+Complexation in Cyclopenta[def]triphenylenes |
Authors of publication | Hoggard, Bryce R.; Larsen, Christopher B.; Lucas, Nigel T. |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 21 |
Pages of publication | 6200 |
a | 8.9764 ± 0.0001 Å |
b | 13.6695 ± 0.0003 Å |
c | 22.4179 ± 0.0004 Å |
α | 90° |
β | 97.56 ± 0.002° |
γ | 90° |
Cell volume | 2726.83 ± 0.08 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0269 |
Residual factor for significantly intense reflections | 0.0253 |
Weighted residual factors for significantly intense reflections | 0.0658 |
Weighted residual factors for all reflections included in the refinement | 0.0668 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
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/4084493.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.