Information card for entry 7249330

Structure parameters

• Formula: C12 H12 F4 I2 O3
• Calculated formula: C12 H12 F4 I2 O3
• 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: 7.854 ± 0.0006 Å
• b: 15.3678 ± 0.0014 Å
• c: 27.2763 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3292.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No