Information card for entry 2237892

Structure parameters

• Chemical name: Tetraphenylphosphonium iodide–1,3,5-trifluoro-2,4,6-triiodobenzene–methanol (3/4/1)
• Formula: C97 H64 F12 I15 O P3
• Calculated formula: C97 H64 F12 I15 O P3
• SMILES: [I-].[I-].[I-].Ic1c(F)c(I)c(F)c(I)c1F.Ic1c(F)c(I)c(F)c(I)c1F.Ic1c(F)c(I)c(F)c(I)c1F.Ic1c(F)c(I)c(F)c(I)c1F.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.OC
• Title of publication: Tetraphenylphosphonium iodide–1,3,5-trifluoro-2,4,6-triiodobenzene–methanol (3/4/1)
• Authors of publication: Cavallo, Gabriella; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o865 - o866
• a: 17.233 ± 0.003 Å
• b: 22.001 ± 0.004 Å
• c: 28.26 ± 0.005 Å
• α: 90°
• β: 92.49 ± 0.02°
• γ: 90°
• Cell volume: 10704 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes