Information card for entry 7228931

Structure parameters

• Formula: C32.4 H26 F28.8 I7.2 N2 O2
• Calculated formula: C32.3984 H26 F28.7968 I7.1992 N2 O2
• 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: 12.6238 ± 0.0003 Å
• b: 11.3737 ± 0.0003 Å
• c: 21.9526 ± 0.0004 Å
• α: 90°
• β: 105.404 ± 0.0015°
• γ: 90°
• Cell volume: 3038.72 ± 0.12 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No