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Information card for entry 1560082
Preview
| Coordinates | 1560082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H63 N5 O4 |
|---|---|
| Calculated formula | C56 H63 N5 O4 |
| Title of publication | A photoswitchable strapped calix[4]pyrrole receptor: highly effective chloride binding and release |
| Authors of publication | Villarón, David; Siegler, Maxime A.; Wezenberg, Sander J. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 3188 - 3193 |
| a | 14.7734 ± 0.0002 Å |
| b | 17.4936 ± 0.0003 Å |
| c | 18.6427 ± 0.0003 Å |
| α | 90° |
| β | 90.2338 ± 0.0013° |
| γ | 90° |
| Cell volume | 4817.98 ± 0.13 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0483 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560082.cif |
| 263698 | 2021-04-05 | cif/ Updating files of 1560082 Original log message: Adding full bibliography for 1560082.cif. |
1560082.cif |
| 260926 | 2021-01-14 | cif/ Adding structures of 1560082 via cif-deposit CGI script. |
1560082.cif |
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Users of the data should acknowledge the original authors of the
structural data.