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Information card for entry 4125650
Preview
| Coordinates | 4125650.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H18 |
|---|---|
| Calculated formula | C24 H18 |
| SMILES | Cc1c2ccccc2c2c(c1)cc1c3c(c(C)cc1c2)cccc3 |
| 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 | 13.92565 ± 0.00012 Å |
| b | 6.76441 ± 0.00005 Å |
| c | 16.55751 ± 0.00012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1559.7 ± 0.02 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 1.54184 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. |
4125650.cif |
| 193047 | 2017-03-04 | cif/ Adding structures of 4125650 via cif-deposit CGI script. |
4125650.cif |
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Users of the data should acknowledge the original authors of the
structural data.