Information card for entry 1551254

Structure parameters

• Chemical name: Tetrafluoro(4-fluorophenyl)-λ5-iodane
• Formula: C6 H4 F5 I
• Calculated formula: C6 H4 F5 I
• SMILES: [I](F)(F)(F)(F)c1ccc(F)cc1
• Title of publication: Substituent-controlled, Mild Oxidative Fluorination of Iodoarenes: Synthesis and Structural Study of Aryl I(III)- and I(V)-Fluorides
• Authors of publication: Häfliger, Joel; Pitts, Cody Ross; Bornemann, Dustin; Käser, Roland; Santschi, Nico; Charpentier, Julie; Otth, Elisabeth; Trapp, Nils; Verel, René; Lüthi, Hans Peter; Togni, Antonio
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.9083 ± 0.0001 Å
• b: 6.0364 ± 0.0001 Å
• c: 14.1452 ± 0.0002 Å
• α: 90°
• β: 91.627 ± 0.001°
• γ: 90°
• Cell volume: 760.338 ± 0.019 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No