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Information card for entry 4128552
Preview
| Coordinates | 4128552.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C59 H76 Cl2 O10 |
|---|---|
| Calculated formula | C59 H76 Cl2 O10 |
| Title of publication | <i>Cis</i>-<i>Trans</i> Selectivity of Haloalkene Isomers in Nonporous Adaptive Pillararene Crystals. |
| Authors of publication | Zhou, Yujuan; Jie, Kecheng; Zhao, Run; Huang, Feihe |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 30 |
| Pages of publication | 11847 - 11851 |
| a | 42.9147 ± 0.0015 Å |
| b | 15.7637 ± 0.0005 Å |
| c | 16.3301 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11047.2 ± 0.6 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1229 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.1553 |
| Weighted residual factors for all reflections included in the refinement | 0.185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4128552.cif |
| 221632 | 2019-11-03 | cif/ Adding structures of 4128552 via cif-deposit CGI script. |
4128552.cif |
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Users of the data should acknowledge the original authors of the
structural data.