Information card for entry 1551253

Structure parameters

• Chemical name: 1,1,1-Trifluoro-3,3-dimethyl-1,3-dihydro-1λ5-benzo[d][1,2]iodaoxole
• Formula: C9 H10 F3 I O
• Calculated formula: C9 H10 F3 I O
• SMILES: [I]1(F)(F)(F)OC(c2c1cccc2)(C)C
• 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: 15.269 ± 0.0011 Å
• b: 10.8007 ± 0.0009 Å
• c: 13.777 ± 0.0011 Å
• α: 90°
• β: 116.726 ± 0.0014°
• γ: 90°
• Cell volume: 2029.3 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0676
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No