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Information card for entry 4133347
Preview
| Coordinates | 4133347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C67 H80 N6 O2 |
|---|---|
| Calculated formula | C67 H80 N6 O2 |
| Title of publication | Rotaxane-Based Transition Metal Complexes: Effect of the Mechanical Bond on Structure and Electronic Properties. |
| Authors of publication | Cirulli, Martina; Kaur, Amanpreet; Lewis, James E. M.; Zhang, Zhihui; Kitchen, Jonathan A.; Goldup, Stephen M.; Roessler, Maxie M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 2 |
| Pages of publication | 879 - 889 |
| a | 19.0585 ± 0.0002 Å |
| b | 12.4747 ± 0.0001 Å |
| c | 25.7522 ± 0.0002 Å |
| α | 90° |
| β | 101.83 ± 0.001° |
| γ | 90° |
| Cell volume | 5992.52 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0434 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 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. |
4133347.cif |
| 243168 | 2019-11-26 | cif/ Adding structures of 4133347 via cif-deposit CGI script. |
4133347.cif |
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Users of the data should acknowledge the original authors of the
structural data.