Information card for entry 7129909

Structure parameters

• Formula: C108 H95 F8 I4 N12
• Calculated formula: C108 H95 F8 I4 N12
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.N1=Cc2ccc(C=NCc3c(c4CN=Cc5ccc(C=NCc6c(c7c(c(c6C)CN=Cc6ccc(C=NCc8c(c(CN=Cc9ccc(cc9)C=NCc9c(c(c(c(c9C)C1)C)CN=Cc1ccc(C=NC7)cc1)C)c(c(c8C)CN=Cc1ccc(C=NCc(c3C)c4C)cc1)C)C)cc6)C)C)cc5)C)cc2
• 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: 13.882 ± 0.001 Å
• b: 55.671 ± 0.004 Å
• c: 17.1632 ± 0.0012 Å
• α: 90°
• β: 91.325 ± 0.002°
• γ: 90°
• Cell volume: 13260.6 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 5
• 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: 0.1267
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2526
• Weighted residual factors for all reflections included in the refinement: 0.2724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No