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Information card for entry 4125538
Preview
| Coordinates | 4125538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 O |
|---|---|
| Calculated formula | C22 H18 O |
| SMILES | O=C(C)c1ccccc1c1ccccc1/C=C/c1ccccc1 |
| Title of publication | Polycyclic Aromatic Hydrocarbons via Iron(III)-Catalyzed Carbonyl-Olefin Metathesis. |
| Authors of publication | McAtee, Christopher C.; Riehl, Paul S.; Schindler, Corinna S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 8 |
| Pages of publication | 2960 - 2963 |
| a | 7.8523 ± 0.0001 Å |
| b | 9.3906 ± 0.0002 Å |
| c | 11.5779 ± 0.0008 Å |
| α | 77.261 ± 0.005° |
| β | 84.541 ± 0.006° |
| γ | 71.939 ± 0.005° |
| Cell volume | 791.35 ± 0.06 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4125538.cif |
| 193484 | 2017-03-04 | cif/ Updating files of 4125538 Original log message: Adding full bibliography for 4125538.cif. |
4125538.cif |
| 192592 | 2017-03-01 | cif/ Adding structures of 4125538 via cif-deposit CGI script. |
4125538.cif |
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Users of the data should acknowledge the original authors of the
structural data.