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Information card for entry 1550089
Preview
| Coordinates | 1550089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (+/-)1,9-Bis(4-fluorophenyl)tricyclo[3.3.1.0^2,8^]nona-3,6-dien-9-ol |
|---|---|
| Formula | C21 H16 F2 O |
| Calculated formula | C21 H16 F2 O |
| SMILES | Fc1ccc(C23[C@](O)(C4[C@@H](C=C2)[C@H]4C=C3)c2ccc(F)cc2)cc1.Fc1ccc(C23[C@@](O)(C4[C@H](C=C2)[C@@H]4C=C3)c2ccc(F)cc2)cc1 |
| Title of publication | Shape-selective crystallisation of fluxional carbon cages. |
| Authors of publication | Bismillah, Aisha N.; Sturala, Jiri; Chapin, Brette M.; Yufit, Dmitry S.; Hodgkinson, Paul; McGonigal, Paul R. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 46 |
| Pages of publication | 8631 - 8636 |
| a | 9.7695 ± 0.0008 Å |
| b | 6.177 ± 0.0005 Å |
| c | 24.65 ± 0.002 Å |
| α | 90° |
| β | 90.36 ± 0.007° |
| γ | 90° |
| Cell volume | 1487.5 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0977 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1550089.cif |
| 228755 | 2019-11-17 | cif/ Updating files of 1550083, 1550084, 1550085, 1550086, 1550087, 1550088, 1550089, 1550090, 1550091, 1550092, 1550093, 1550094 Original log message: Adding full bibliography for 1550083--1550094.cif. |
1550089.cif |
| 211580 | 2018-10-23 | cif/ Adding structures of 1550083, 1550084, 1550085, 1550086, 1550087, 1550088, 1550089, 1550090, 1550091, 1550092, 1550093, 1550094 via cif-deposit CGI script. |
1550089.cif |
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Users of the data should acknowledge the original authors of the
structural data.