Information card for entry 4130944

Structure parameters

• Formula: C10 H9 B F5 I O4
• Calculated formula: C10 H9 B F5 I O4
• SMILES: [I](OC(=O)CF)(OC(=[O][B](F)(F)F)CF)c1ccccc1
• 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: 5.4807 ± 0.0017 Å
• b: 9.086 ± 0.003 Å
• c: 14.021 ± 0.004 Å
• α: 78.903 ± 0.01°
• β: 81.424 ± 0.011°
• γ: 89.698 ± 0.01°
• Cell volume: 677.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.1125
• Weighted residual factors for significantly intense reflections: 0.2796
• Weighted residual factors for all reflections included in the refinement: 0.2866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No