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Information card for entry 7240763
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| Coordinates | 7240763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | '4,4-isopropylidene bisphenol-2,3-xylenol-2,6-xylenol' |
|---|---|
| Formula | C46 H52 O6 |
| Calculated formula | C46 H52 O6 |
| Title of publication | Invitation to Submit: The Cambridge Structural Database Selective enclathration of xylenols: synergistic effects of mixed hosts |
| Authors of publication | Bouanga Boudiombo, Jacky S.; Su, Hong; Ravenscroft, N.; Bourne, Susan A.; Nassimbeni, Luigi |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 30.65 ± 0.002 Å |
| b | 6.3048 ± 0.0005 Å |
| c | 39.852 ± 0.003 Å |
| α | 90° |
| β | 91.359 ± 0.002° |
| γ | 90° |
| Cell volume | 7698.9 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240763.cif |
| 253345 | 2020-06-23 | cif/ Adding structures of 7240761, 7240762, 7240763, 7240764 via cif-deposit CGI script. |
7240763.cif |
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Users of the data should acknowledge the original authors of the
structural data.