Information card for entry 7123613

Structure parameters

• Formula: C9 H9 F6 I O11 S2
• Calculated formula: C9 H9 F6 I O11 S2
• Title of publication: 2-Iodoxybenzoic acid ditriflate: the most powerful hypervalent iodine(V) oxidant
• Authors of publication: Yusubov, Mekhman S.; Soldatova, Natalya S.; Postnikov, Pavel; Valiev, Rashid R.; Yoshimura, Akira; Wirth, Thomas; Nemykin, Victor; Zhdankin, Viktor V.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 15.4493 ± 0.0005 Å
• b: 5.7324 ± 0.0002 Å
• c: 20.1514 ± 0.0014 Å
• α: 90°
• β: 97.086 ± 0.007°
• γ: 90°
• Cell volume: 1771.01 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1213
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections: 0.2581
• Weighted residual factors for significantly intense reflections: 0.2256
• Weighted residual factors for all reflections included in the refinement: 0.2581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9094
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No