Information card for entry 4023182

Structure parameters

• Formula: C11 H5 F6 I O6
• Calculated formula: C11 H5 F6 I O6
• SMILES: [I](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)c1cccc(c1)C(=O)O
• Title of publication: Preparation and X-ray Structures of 3-[Bis(trifluoroacetoxy)iodo]benzoic Acid and 3-[Hydroxy(tosyloxy)iodo]benzoic Acid: New Recyclable Hypervalent Iodine Reagents
• Authors of publication: Mekhman S. Yusubov; Tatyana V. Funk; Ki-Whan Chi; Eun-Hye Cha; Ghyung Hwa Kim; Andreas Kirschning; Viktor V. Zhdankin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 295 - 297
• a: 14.302 ± 0.003 Å
• b: 15.142 ± 0.003 Å
• c: 17.101 ± 0.003 Å
• α: 97.53 ± 0.03°
• β: 101.25 ± 0.03°
• γ: 90.66 ± 0.03°
• Cell volume: 3598.3 ± 1.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.1095
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2529
• Weighted residual factors for all reflections included in the refinement: 0.2888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.721
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No