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Information card for entry 1574592
Preview
| Coordinates | 1574592.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 |
|---|---|
| Calculated formula | C16 H12 |
| Title of publication | Transition Metal-Free vs. Metal-Catalyzed Cyclotrimerization of Didehydro[8]annulenes (COTynes): A Complex Pathway to Non-Planar PAHs – Dewar Benzenes vs. Benzotri[8]annulenes |
| Authors of publication | Bello García, Jesús; Varela, Jesús A.; Saá, Carlos |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 6.4618 ± 0.0002 Å |
| b | 7.8144 ± 0.0002 Å |
| c | 22.3901 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1130.59 ± 0.05 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299581 (current) | 2025-05-09 | cif/ Adding structures of 1574592, 1574593 via cif-deposit CGI script. |
1574592.cif |
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