Information card for entry 7131416

Structure parameters

• Formula: C12 H17 Cl2 I O5 S
• Calculated formula: C12 H17 Cl2 I O5 S
• 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: 13.6039 ± 0.0007 Å
• b: 14.7431 ± 0.0008 Å
• c: 23.6714 ± 0.0008 Å
• α: 84.158 ± 0.004°
• β: 73.474 ± 0.004°
• γ: 68.652 ± 0.005°
• Cell volume: 4239.2 ± 0.4 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0381
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No