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Information card for entry 4518486
Preview
| Coordinates | 4518486.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C75 H84 Br12 O12 |
|---|---|
| Calculated formula | C75 H84 Br12 O12 |
| Title of publication | Highly Selective Separation of Isopropylbenzene and α-Methylstyrene by Nonporous Adaptive Crystals of Perbromoethylated Pillararene via Vapor- and Liquid-Phase Adsorptions. |
| Authors of publication | Zhu, Weijie; Li, Errui; Huang, Feihe |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2021 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 7370 - 7376 |
| a | 13.9241 ± 0.0002 Å |
| b | 17.2403 ± 0.0002 Å |
| c | 17.675 ± 0.0002 Å |
| α | 83.9386 ± 0.0008° |
| β | 75.6551 ± 0.0008° |
| γ | 76.0824 ± 0.0007° |
| Cell volume | 3985.24 ± 0.09 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0797 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1727 |
| Weighted residual factors for all reflections included in the refinement | 0.1836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4518486.cif |
| 262436 | 2021-03-04 | cif/ Updating files of 4518485, 4518486, 4518487, 4518488 Original log message: Adding full bibliography for 4518485--4518488.cif. |
4518486.cif |
| 261824 | 2021-02-07 | cif/ Adding structures of 4518486 via cif-deposit CGI script. |
4518486.cif |
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Users of the data should acknowledge the original authors of the
structural data.