Information card for entry 7131414

Structure parameters

• Formula: C11 H16 Cl I O8 S
• Calculated formula: C11 H16 Cl I O8 S
• SMILES: [I]1(O)[O]=S(=O)(c2c1ccc(OC)c2)C(C)(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Selective multi-electron aggregation at a hypervalent iodine center by sequential disproportionation.
• Authors of publication: Thai, Phong; Frey, Brandon L.; Figgins, Matthew T.; Thompson, Richard R.; Carmieli, Raanan; Powers, David C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 29
• Pages of publication: 4308 - 4311
• a: 5.7361 ± 0.0002 Å
• b: 16.5918 ± 0.0007 Å
• c: 17.3437 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1650.64 ± 0.11 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No