Information card for entry 1545741

Structure parameters

• Formula: C64 H89 F8 I3 N6 O2
• Calculated formula: C64 H89 F8 I3 N6 O2
• SMILES: Ic1c(F)c(F)c(/N=N/c2ccc(OCCCCCCCCCCCC)cc2)c(F)c1F.Ic1c(F)c(F)c(/N=N/c2ccc(OCCCCCCCCCCCC)cc2)c(F)c1F.[I-].n1(c[n+](cc1)CCCCCCCCCCCC)C
• Title of publication: FDHALO17: Photoresponsive ionic liquid crystals assembled via halogen bond: en route towards light‐controllable ion transporters
• Authors of publication: Saccone, Marco; Fernandez Palacio, Francisco; Cavallo, Gabriella; Dichiarante, Valentina; Virkki, Matti; Terraneo, Giancarlo; Priimagi, Arri; Metrangolo, Pierangelo
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 14.9747 ± 0.0015 Å
• b: 18.898 ± 0.002 Å
• c: 25.034 ± 0.003 Å
• α: 87.618 ± 0.012°
• β: 76.317 ± 0.01°
• γ: 76.576 ± 0.01°
• Cell volume: 6694.6 ± 1.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0836
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No