Information card for entry 4023802

Structure parameters

• Chemical name: 3,6,4'-Trichloro-biphenyl-2,5-diol
• Formula: C12 H7 Cl3 O2
• Calculated formula: C12 H7 Cl3 O2
• SMILES: Clc1ccc(cc1)c1c(Cl)c(O)cc(Cl)c1O
• Title of publication: Chlorination Increases the Persistence of Semiquinone Free Radicals Derived from Polychlorinated Biphenyl Hydroquinones and Quinones
• Authors of publication: Yang Song; Garry R. Buettner; Sean Parkin; Brett A. Wagner; Larry W. Robertson; Hans-Joachim Lehmler
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8296 - 8304
• a: 9.2876 ± 0.0004 Å
• b: 9.0426 ± 0.0004 Å
• c: 13.8328 ± 0.0007 Å
• α: 90°
• β: 98.896 ± 0.002°
• γ: 90°
• Cell volume: 1147.76 ± 0.09 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0266
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No