Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4129754
Preview
Coordinates | 4129754.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H42 F24 N6 P4 S2 |
---|---|
Calculated formula | C48 H42 F24 N6 P4 S2 |
SMILES | C1[n+]2ccc(cc2)c2sc(c3cc[n+](cc3)Cc3ccc(cc3)C[n+]3ccc(cc3)c3sc(c4cc[n+](cc4)Cc4ccc1cc4)cc3)cc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N |
Title of publication | Energy and Electron Transfer Dynamics within a Series of Perylene Diimide/Cyclophane Systems. |
Authors of publication | Ryan, Seán T J; Young, Ryan M.; Henkelis, James J.; Hafezi, Nema; Vermeulen, Nicolaas A.; Hennig, Andreas; Dale, Edward J.; Wu, Yilei; Krzyaniak, Matthew D.; Fox, Athan; Nau, Werner M.; Wasielewski, Michael R.; Stoddart, J. Fraser; Scherman, Oren A. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2015 |
Journal volume | 137 |
Journal issue | 48 |
Pages of publication | 15299 - 15307 |
a | 7.7663 ± 0.0003 Å |
b | 10.6382 ± 0.0004 Å |
c | 17.0714 ± 0.0007 Å |
α | 89.292 ± 0.002° |
β | 83.763 ± 0.002° |
γ | 73.444 ± 0.002° |
Cell volume | 1343.7 ± 0.09 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0676 |
Residual factor for significantly intense reflections | 0.0554 |
Weighted residual factors for significantly intense reflections | 0.127 |
Weighted residual factors for all reflections included in the refinement | 0.1363 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation wavelength | 1.54178 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/4129754.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.