Information card for entry 7103021

Structure parameters

• Formula: C14 H20 F3 I4 N
• Calculated formula: C14 H20 F3 I4 N
• SMILES: [I-].c1(c(c(c(c(c1I)F)I)F)I)F.C(C)[N+](CC)(CC)CC
• 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: 20.758 ± 0.002 Å
• b: 20.758 Å
• c: 27.172 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10139.7 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No