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Information card for entry 4038710
Preview
| Coordinates | 4038710.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H65 N5 O10 |
|---|---|
| Calculated formula | C80 H65 N5 O10 |
| Title of publication | Stereochemical Inversion of Rim-Differentiated Pillar[5]arene Molecular Swings |
| Authors of publication | Du, Ke; Demay-Drouhard, Paul; Samanta, Kushal; Li, Shunshun; Thikekar, Tushar Ulhas; Wang, Haiying; Guo, Minjie; van Lagen, Barend; Zuilhof, Han; Sue, Andrew C.-H. |
| Journal of publication | The Journal of Organic Chemistry |
| Year of publication | 2020 |
| a | 19.4882 ± 0.00008 Å |
| b | 14.12202 ± 0.00007 Å |
| c | 28.65569 ± 0.00012 Å |
| α | 90° |
| β | 105.565 ± 0.0004° |
| γ | 90° |
| Cell volume | 7597.2 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255561 (current) | 2020-08-22 | cif/ Adding structures of 4038710 via cif-deposit CGI script. |
4038710.cif |
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Users of the data should acknowledge the original authors of the
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