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Information card for entry 1547340
Preview
| Coordinates | 1547340.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C109 H124 B2 F8 N4 O9 |
|---|---|
| Calculated formula | C109 H124 B2 F8 N4 O9 |
| 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 | 14.2079 ± 0.0009 Å |
| b | 18.9576 ± 0.0011 Å |
| c | 20.1063 ± 0.0013 Å |
| α | 97.249 ± 0.003° |
| β | 100.114 ± 0.003° |
| γ | 108.536 ± 0.003° |
| Cell volume | 4957.8 ± 0.5 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170.01 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1744 |
| Residual factor for significantly intense reflections | 0.1057 |
| Weighted residual factors for significantly intense reflections | 0.2079 |
| Weighted residual factors for all reflections included in the refinement | 0.2555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201287 (current) | 2017-09-26 | cif/ Adding structures of 1547337, 1547338, 1547339, 1547340 via cif-deposit CGI script. |
1547340.cif |
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Users of the data should acknowledge the original authors of the
structural data.