Information card for entry 1509248

Structure parameters

• Common name: 18-crown-6-KI-iodoperfluoropropane
• Chemical name: 1,4,7,10,13,16-hexaoxacyclooctadecane potassiumiodide, 1-Iodoheptafluoropropane
• Formula: C18 H24 F14 I3 K O6
• Calculated formula: C18 H24 F14 I3 K O6
• SMILES: [I-].IC(F)(F)C(F)(F)C(F)(F)F.IC(F)(F)C(F)(F)C(F)(F)F.[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: 27.7056 ± 0.0015 Å
• b: 9.6249 ± 0.0005 Å
• c: 12.2412 ± 0.0006 Å
• α: 90°
• β: 101.759 ± 0.002°
• γ: 90°
• Cell volume: 3195.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No