Information card for entry 7131412

Structure parameters

• Formula: C13 H17 Cl6 I O4 S
• Calculated formula: C13 H17 Cl6 I O4 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: 15.8103 ± 0.0013 Å
• b: 23.9497 ± 0.0019 Å
• c: 5.7108 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2162.4 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.279
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No