Information card for entry 4134791

Structure parameters

• Common name: 20006z
• Formula: C12 H14 Cl F3 O
• Calculated formula: C12 H14 Cl F3 O
• Title of publication: Reagent control enables selective and regiodivergent opening of unsymmetrical phenonium ions.
• Authors of publication: Xu, Shiyan; Holst, Hannah Marie; McGuire, Shelby Barbara; Race, Nicholas James
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 20.0407 ± 0.001 Å
• b: 12.4313 ± 0.0007 Å
• c: 5.1226 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1276.2 ± 0.11 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No