Information card for entry 4130942

Structure parameters

• Formula: C14 H10 F6 I2 O7 S2
• Calculated formula: C14 H10 F6 I2 O7 S2
• SMILES: c1(ccccc1)[I](O[I](c1ccccc1)OS(=O)(C(F)(F)F)=O)OS(=O)(C(F)(F)F)=O
• 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: 21.9618 ± 0.0012 Å
• b: 9.3625 ± 0.0005 Å
• c: 22.1686 ± 0.0012 Å
• α: 90°
• β: 108.081 ± 0.0014°
• γ: 90°
• Cell volume: 4333.2 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No