Information card for entry 7249321

Structure parameters

• Formula: C18 H24 F4 I2 O6
• Calculated formula: C18 H24 F4 I2 O6
• Title of publication: The C−I···O halogen bonding in crown ether chemistry
• Authors of publication: Wang, Weizhou; Ji, Baoming
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 14.2455 ± 0.0005 Å
• b: 10.6548 ± 0.0005 Å
• c: 15.5033 ± 0.0005 Å
• α: 90°
• β: 94.012 ± 0.003°
• γ: 90°
• Cell volume: 2347.37 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No