Information card for entry 7129495

Structure parameters

• Formula: C50 H50 F6 I2 O4
• Calculated formula: C50 H50 F6 I2 O4
• Title of publication: Sterically crowded 1,4-diiodobenzene as a precursor to difunctional hypervalent iodine compounds
• Authors of publication: Li, Guobi; Smith, Rhett; Gembicky, Milan; Rheingold, Arnold L.; Protasiewicz, John D.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.7903 ± 0.0007 Å
• b: 14.197 ± 0.0006 Å
• c: 14.4995 ± 0.0008 Å
• α: 67.958 ± 0.001°
• β: 74.535 ± 0.002°
• γ: 80.531 ± 0.001°
• Cell volume: 2345.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No