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Information card for entry 7248416
Preview
| Coordinates | 7248416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H19 Br O2 |
|---|---|
| Calculated formula | C28 H19 Br O2 |
| SMILES | c12c(c(cc(c1ccc1ccc3ccc4ccc5ccccc5c4c3c21)OC)Br)OC |
| Title of publication | Keto–enol equilibrium: stable tautomers of ortho-, meta-, and para-hydroquinones in large aromatics |
| Authors of publication | Silber, Vincent; Gourlaouen, Christophe; Ruppert, Romain |
| Journal of publication | RSC Advances |
| Year of publication | 2024 |
| Journal volume | 14 |
| Journal issue | 17 |
| Pages of publication | 11969 - 11976 |
| a | 14.6897 ± 0.0005 Å |
| b | 14.0457 ± 0.0006 Å |
| c | 20.6528 ± 0.0007 Å |
| α | 90° |
| β | 104.441 ± 0.001° |
| γ | 90° |
| Cell volume | 4126.6 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0709 |
| Weighted residual factors for all reflections included in the refinement | 0.0764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291219 (current) | 2024-04-16 | cif/ Adding structures of 7248416 via cif-deposit CGI script. |
7248416.cif |
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Users of the data should acknowledge the original authors of the
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