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Information card for entry 4038709
Preview
| Coordinates | 4038709.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H84 O10 |
|---|---|
| Calculated formula | C61 H84 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 | 20.84906 ± 0.00018 Å |
| b | 14.0884 ± 0.00011 Å |
| c | 38.1251 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11198.5 ± 0.16 Å3 |
| Cell temperature | 160 ± 0.1 K |
| Ambient diffraction temperature | 160 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255560 (current) | 2020-08-22 | cif/ Adding structures of 4038709 via cif-deposit CGI script. |
4038709.cif |
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Users of the data should acknowledge the original authors of the
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