Information card for entry 4130947

Structure parameters

• Formula: C9 H8 F3 I O5 S
• Calculated formula: C9 H8 F3 I O5 S
• SMILES: c1(ccccc1)[I](OS(=O)(=O)C(F)(F)F)OC(=O)C
• Title of publication: Acid Activation in Phenyliodine Dicarboxylates: Direct Observation, Structures, and Implications.
• Authors of publication: Izquierdo, Susana; Essafi, Stéphanie; Del Rosal, Iker; Vidossich, Pietro; Pleixats, Roser; Vallribera, Adelina; Ujaque, Gregori; Lledós, Agustí; Shafir, Alexandr
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 39
• Pages of publication: 12747 - 12750
• a: 10.4843 ± 0.0019 Å
• b: 18.257 ± 0.003 Å
• c: 7.1821 ± 0.0014 Å
• α: 90°
• β: 105.714 ± 0.005°
• γ: 90°
• Cell volume: 1323.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No