Information card for entry 7134070

Structure parameters

• Formula: C10 H9 F6 I O3 S2
• Calculated formula: C10 H9 F6 I O3 S2
• Title of publication: Strain-release trifluoromethoxylation and pentafluorosulfanoxylation of [1.1.0]bicyclobutanes: expanded access to fluorinated cyclobutane hybrid bioisosteres.
• Authors of publication: Kraemer, Yannick; Stephens, Alexander M.; Buldt, Jón Atiba; Young, Aurelius; McLoughlin, Connor P.; Fettinger, James C.; Holder, Lauren M.; Pitts, Cody Ross
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 15
• Pages of publication: 3159 - 3162
• a: 11.4528 ± 0.0012 Å
• b: 9.0531 ± 0.0009 Å
• c: 14.0965 ± 0.0014 Å
• α: 90°
• β: 92.756 ± 0.002°
• γ: 90°
• Cell volume: 1459.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.027
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No