Information card for entry 1509247

Structure parameters

• Common name: 18-crown-6-KCl-iodoperfluorobutane
• Chemical name: 1,4,7,10,13,16-hexaoxacyclooctadecane potassiumchloride,1-Iodononafluorobutane
• Formula: C20 H24 Cl F18 I2 K O6
• Calculated formula: C20 H24 Cl F18 I2 K O6
• SMILES: IC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.IC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-].[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• Title of publication: Transmembrane anion transport mediated by halogen-bond donors.
• Authors of publication: Jentzsch, Andreas Vargas; Emery, Daniel; Mareda, Jiri; Nayak, Susanta K; Metrangolo, Pierangelo; Resnati, Giuseppe; Sakai, Naomi; Matile, Stefan
• Journal of publication: Nature communications
• Year of publication: 2012
• Journal volume: 3
• Pages of publication: 905
• a: 28.8921 ± 0.0017 Å
• b: 9.781 ± 0.0006 Å
• c: 12.2102 ± 0.0007 Å
• α: 90°
• β: 105.762 ± 0.003°
• γ: 90°
• Cell volume: 3320.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.0436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No