Information card for entry 4023183

Structure parameters

• Formula: C14 H13 I O6 S
• Calculated formula: C14 H13 I O6 S
• SMILES: I(O)(OS(=O)(=O)c1ccc(C)cc1)c1cc(ccc1)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: 17.534 ± 0.003 Å
• b: 12.134 ± 0.002 Å
• c: 7.166 ± 0.0014 Å
• α: 90°
• β: 99.15 ± 0.03°
• γ: 90°
• Cell volume: 1505.2 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No