Information card for entry 7131411

Structure parameters

• Formula: C11 H15 I O3 S
• Calculated formula: C11 H15 I O3 S
• SMILES: Ic1c(S(=O)(=O)C(C)(C)C)cc(OC)cc1
• 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: 11.9016 ± 0.0005 Å
• b: 9.6956 ± 0.0005 Å
• c: 21.935 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2531.1 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No