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Information card for entry 4130570
Preview
| Coordinates | 4130570.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H64 Cl F14 N7 O2 S2 |
|---|---|
| Calculated formula | C54 H64 Cl F14 N7 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 | 10.1941 ± 0.0008 Å |
| b | 26.676 ± 0.002 Å |
| c | 12.0718 ± 0.0009 Å |
| α | 90° |
| β | 113.107 ± 0.001° |
| γ | 90° |
| Cell volume | 3019.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4130570.cif |
| 240974 | 2019-11-25 | cif/ Adding structures of 4130570, 4130571, 4130572, 4130573, 4130574 via cif-deposit CGI script. |
4130570.cif |
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Users of the data should acknowledge the original authors of the
structural data.