Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4134126
Preview
| Coordinates | 4134126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C136 H104 F24 N8 O20 |
|---|---|
| Calculated formula | C136 H104 F24 N8 O20 |
| Title of publication | XCage: A Tricyclic Octacationic Receptor for Perylene Diimide with Picomolar Affinity in Water. |
| Authors of publication | Liu, Wenqi; Bobbala, Sharan; Stern, Charlotte L.; Hornick, Jessica; Liu, Yugang; Enciso, Alan Enrique; Scott, Evan A.; Stoddart, J. Fraser |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 11.0308 ± 0.0014 Å |
| b | 15.926 ± 0.002 Å |
| c | 19.347 ± 0.003 Å |
| α | 99.202 ± 0.006° |
| β | 99.067 ± 0.006° |
| γ | 104.442 ± 0.006° |
| Cell volume | 3179 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 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 | 0.0611 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1439 |
| Weighted residual factors for all reflections included in the refinement | 0.1503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247852 (current) | 2020-02-05 | cif/ Adding structures of 4134126 via cif-deposit CGI script. |
4134126.cif |
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.