Information card for entry 7110072

Structure parameters

• Formula: C18 H17 I O9 S
• Calculated formula: C18 H17 I O9 S
• SMILES: [I]1(OC(=O)C)(OC(=O)c2c1cccc2)(OC(=O)C)OS(=O)(=O)c1ccc(cc1)C
• Title of publication: 2-Iodoxybenzoic acid organosulfonates: preparation, X-ray structure and reactivity of new, powerful hypervalent iodine(V) oxidants
• Authors of publication: Mekhman S. Yusubov; Dmitrii Yu. Svitich; Akira Yoshimura; Victor N. Nemykin; Viktor V. Zhdankin
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11269
• a: 7.5396 ± 0.0003 Å
• b: 33.112 ± 0.0009 Å
• c: 7.9405 ± 0.0006 Å
• α: 90°
• β: 91.215 ± 0.006°
• γ: 90°
• Cell volume: 1981.91 ± 0.18 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0419
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for all reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9685
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No