Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1550092
Preview
| Coordinates | 1550092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(4-Fluorophenyl)tricyclo[3.3.1.0^2,8^]nona-3,6-dien-9-one |
|---|---|
| Formula | C15 H11 F O |
| Calculated formula | C15 H11 F O |
| SMILES | Fc1ccc(C23[C@H]4C=CC(C=C[C@@H]24)C3=O)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 | 9.9209 ± 0.0004 Å |
| b | 9.9803 ± 0.0004 Å |
| c | 11.1024 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1099.29 ± 0.07 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
1550092.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. |
1550092.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. |
1550092.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.