Information card for entry 4025865

Structure parameters

• Common name: 2-(2-iodylphenyl)-2-methylpropanoic acid
• Chemical name: Pseudocyclic IBX Acid1
• Formula: C12 H12 F3 I O6
• Calculated formula: C12 H12 F3 I O6
• SMILES: [I](=O)(=O)c1c(C(C)(C(=O)O)C)cccc1.FC(F)(C(=O)O)F
• Title of publication: 6-Membered Pseudocyclic IBX Acids: Syntheses, X-ray Structural Characterizations, and Oxidation Reactivities in Common Organic Solvents
• Authors of publication: Jarugu Narasimha Moorthy; Kalyan Senapati; Keshaba Nanda Parida
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8416 - 8421
• a: 10.195 ± 0.002 Å
• b: 12.572 ± 0.003 Å
• c: 13.12 ± 0.003 Å
• α: 89.811 ± 0.004°
• β: 68.309 ± 0.003°
• γ: 72.842 ± 0.004°
• Cell volume: 1482.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No