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Information card for entry 1520298
Preview
| Coordinates | 1520298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Pseudorotaxane propionate |
|---|---|
| Formula | C52 H86 N4 O32 S2 |
| Calculated formula | C52 H86 N4 O32 S2 |
| Title of publication | Electrostatic Kinetic Barriers in the Threading/Dethreading Motion of a Rotaxane-like Complex. |
| Authors of publication | Carrasco-Ruiz, Anayeli; Tiburcio, Jorge |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 1858 - 1861 |
| a | 11.8381 ± 0.0003 Å |
| b | 23.4128 ± 0.0006 Å |
| c | 11.8991 ± 0.0004 Å |
| α | 90° |
| β | 107.339 ± 0.001° |
| γ | 90° |
| Cell volume | 3148.12 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2381 |
| Residual factor for significantly intense reflections | 0.1216 |
| Weighted residual factors for significantly intense reflections | 0.3136 |
| Weighted residual factors for all reflections included in the refinement | 0.3745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520298.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520298.cif |
| 138024 | 2015-06-05 | cif/ Adding structures of 1520298 via cif-deposit CGI script. |
1520298.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.