Information card for entry 7063283

Structure parameters

• Formula: C38 H44 F6 I2 O12 S2
• Calculated formula: C38 H44 F6 I2 O12 S2
• Title of publication: Halogen Bonded Associates of Iodonium Salts with 18-Crown-6: Does Structural Flexibility or Structural Rigidity of the sigma-Hole Donor Provide Efficient Substrate Ligation?
• Authors of publication: Sysoeva, Alexandra A.; Novikov, Alexander S.; Il'in, Mikhail; Bolotin, Dmitrii
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 9.5421 ± 0.0002 Å
• b: 9.8378 ± 0.0002 Å
• c: 12.7043 ± 0.0002 Å
• α: 89.682 ± 0.002°
• β: 88.449 ± 0.002°
• γ: 63.993 ± 0.002°
• Cell volume: 1071.41 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0548
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No