Information card for entry 2100717

Structure parameters

• 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: 3.8291 ± 0.0002 Å
• b: 5.7546 ± 0.0003 Å
• c: 5.9771 ± 0.0002 Å
• α: 111.121 ± 0.003°
• β: 89.936 ± 0.004°
• γ: 92.453 ± 0.004°
• Cell volume: 122.73 ± 0.01 ų
• Cell temperature: 293 ± 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 significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No