Information card for entry 7103026

Structure parameters

• Formula: C24 H36 F3 I4 K N2 O6
• Calculated formula: C24 H36 F3 I4 K N2 O6
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.[I-].[K]1234567[O]8CC[N]95CC[O]4CC[O]3CC[N]2(CC[O]1CC8)CC[O]7CC[O]6CC9
• Title of publication: Mutual induced coordination in halogen-bonded anionic assemblies with (6,3) cation-templated topologies.
• Authors of publication: Metrangolo, Pierangelo; Meyer, Frank; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 14
• Pages of publication: 1635 - 1637
• a: 12.2152 ± 0.0015 Å
• b: 14.222 ± 0.002 Å
• c: 20.531 ± 0.002 Å
• α: 90°
• β: 91.89 ± 0.02°
• γ: 90°
• Cell volume: 3564.8 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No