Information card for entry 4130946

Structure parameters

• Formula: C10 H11 B F3 I O4
• Calculated formula: C10 H11 B F3 I O4
• SMILES: [I](OC(=O)C)(OC(=[O][B](F)(F)F)C)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: 9.655 ± 0.0008 Å
• b: 8.3949 ± 0.0006 Å
• c: 16.7646 ± 0.0013 Å
• α: 90°
• β: 94.564 ± 0.002°
• γ: 90°
• Cell volume: 1354.51 ± 0.18 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: 0.0709
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No