Information card for entry 7228932

Structure parameters

• Formula: C11 H9 F8 I4 N O
• Calculated formula: C11 H9 F8 I4 N O
• Title of publication: Tridentate C‒I⋯O−‒N+ halogen bonds
• Authors of publication: Topić, Filip; Puttreddy, Rakesh; Rautiainen, J. Mikko; Tuononen, Heikki M.; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 15.826 ± 0.001 Å
• b: 19.3955 ± 0.0008 Å
• c: 13.3936 ± 0.0006 Å
• α: 90°
• β: 90.345 ± 0.005°
• γ: 90°
• Cell volume: 4111.1 ± 0.4 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.0478
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No