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Information card for entry 4130571
Preview
| Coordinates | 4130571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H66 F14 N6 O2 S2 |
|---|---|
| Calculated formula | C56 H66 F14 N6 O2 S2 |
| Title of publication | On- and Off-Cycle Catalyst Cooperativity in Anion-Binding Catalysis. |
| Authors of publication | Ford, David D.; Lehnherr, Dan; Kennedy, C. Rose; Jacobsen, Eric N. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 25 |
| Pages of publication | 7860 - 7863 |
| a | 11.5955 ± 0.0002 Å |
| b | 11.8094 ± 0.0002 Å |
| c | 13.3744 ± 0.0002 Å |
| α | 112.922 ± 0.001° |
| β | 92.39 ± 0.001° |
| γ | 117.085 ± 0.001° |
| Cell volume | 1447.26 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4130571.cif |
| 240974 | 2019-11-25 | cif/ Adding structures of 4130570, 4130571, 4130572, 4130573, 4130574 via cif-deposit CGI script. |
4130571.cif |
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Users of the data should acknowledge the original authors of the
structural data.