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Information card for entry 4131054
Preview
| Coordinates | 4131054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H65 N5 O4 |
|---|---|
| Calculated formula | C58 H65 N5 O4 |
| Title of publication | Iterative Synthesis of Oligo[n]rotaxanes in Excellent Yield. |
| Authors of publication | Lewis, James E. M.; Winn, Joby; Cera, Luca; Goldup, Stephen M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 50 |
| Pages of publication | 16329 - 16336 |
| a | 20.878 ± 0.003 Å |
| b | 11.7961 ± 0.0013 Å |
| c | 21.677 ± 0.003 Å |
| α | 90° |
| β | 110.666 ± 0.005° |
| γ | 90° |
| Cell volume | 4995.1 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1121 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| 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. |
4131054.cif |
| 241362 | 2019-11-25 | cif/ Adding structures of 4131054 via cif-deposit CGI script. |
4131054.cif |
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Users of the data should acknowledge the original authors of the
structural data.