Information card for entry 7129911

Structure parameters

• Formula: C55 H52 F5 I N6 O
• Calculated formula: C55 H52 F5 I N6 O
• Title of publication: Supramolecular Networks by Imine Halogen Bonding
• Authors of publication: Nieland, Esther; Komisarek, Daniel; Hohloch, Stephan; Wurst, Klaus; Vasylyeva, Vera; Weingart, Oliver; Schmidt, Bernd M.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.0972 ± 0.0018 Å
• b: 15.049 ± 0.003 Å
• c: 15.5995 ± 0.0018 Å
• α: 116.465 ± 0.005°
• β: 108.72 ± 0.005°
• γ: 90.484 ± 0.007°
• Cell volume: 2369.1 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 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: 0.0528
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No