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Information card for entry 4134128
Preview
| Coordinates | 4134128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H22 N4 |
|---|---|
| Calculated formula | C32 H22 N4 |
| 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 | 14.0428 ± 0.0012 Å |
| b | 10.8941 ± 0.0009 Å |
| c | 16.0875 ± 0.0013 Å |
| α | 90° |
| β | 113.291 ± 0.005° |
| γ | 90° |
| Cell volume | 2260.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.03 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.171 |
| Weighted residual factors for all reflections included in the refinement | 0.1751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4134128.cif |
| 247854 | 2020-02-05 | cif/ Adding structures of 4134128 via cif-deposit CGI script. |
4134128.cif |
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Users of the data should acknowledge the original authors of the
structural data.