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Information card for entry 2100716
Preview
| Coordinates | 2100716.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C6 H5 O2 |
|---|---|
| Calculated formula | C6 H5 O2 |
| SMILES | Oc1ccc(cc1)O |
| Title of publication | Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond |
| Authors of publication | Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 6 |
| Pages of publication | 1051 - 1060 |
| a | 3.77 ± 0.003 Å |
| b | 5.98 ± 0.003 Å |
| c | 11.458 ± 0.014 Å |
| α | 90° |
| β | 109.99 ± 0.08° |
| γ | 90° |
| Cell volume | 242.8 ± 0.4 Å3 |
| Cell temperature | 90 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.