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Information card for entry 4134127
Preview
| Coordinates | 4134127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C136 H118 F42 N16 O6 P7 |
|---|---|
| Calculated formula | C136 H118 F42 N16 O6 P7 |
| 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 | 40.109 ± 0.004 Å |
| b | 40.109 ± 0.004 Å |
| c | 10.8259 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 17416 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.1341 |
| Residual factor for significantly intense reflections | 0.1051 |
| Weighted residual factors for significantly intense reflections | 0.2703 |
| Weighted residual factors for all reflections included in the refinement | 0.2963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247853 (current) | 2020-02-05 | cif/ Adding structures of 4134127 via cif-deposit CGI script. |
4134127.cif |
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