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Information card for entry 1547339
Preview
| Coordinates | 1547339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C106 H130 N4 O12 |
|---|---|
| Calculated formula | C106 H130 N4 O12 |
| Title of publication | Influence of axle length on the rate and mechanism of shuttling in rigid H-shaped [2]rotaxanes |
| Authors of publication | Gholami, Ghazale; Zhu, Kelong; Baggi, Giorgio; Schott, Eduardo; Zarate, Ximena; Loeb, Stephen J. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 12.0595 ± 0.0002 Å |
| b | 12.5637 ± 0.0003 Å |
| c | 16.8685 ± 0.0003 Å |
| α | 74.7825 ± 0.0011° |
| β | 76.6602 ± 0.0012° |
| γ | 70.7332 ± 0.0011° |
| Cell volume | 2298.72 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 172.99 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0962 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1379 |
| Weighted residual factors for all reflections included in the refinement | 0.157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547339.cif |
| 201287 | 2017-09-26 | cif/ Adding structures of 1547337, 1547338, 1547339, 1547340 via cif-deposit CGI script. |
1547339.cif |
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Users of the data should acknowledge the original authors of the
structural data.