Information card for entry 2239181

Structure parameters

• Chemical name: Triphenyl(2,3,5,6-tetrafluorobenzyl)phosphonium bromide‒1,1,2,2-tetrafluoro-1,2-diiodoethane (1/1)
• Formula: C27 H18 Br F8 I2 P
• Calculated formula: C27 H18 Br F8 I2 P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1c(F)c(F)cc(F)c1F.IC(F)(F)C(F)(F)I.[Br-]
• Title of publication: The 1:1 co-crystal of triphenyl(2,3,5,6-tetrafluorobenzyl)phosphonium bromide and 1,1,2,2-tetrafluoro-1,2-diiodoethane
• Authors of publication: Cavallo, Gabriella; Metrangolo, Pierangelo; Meyer, Franck; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o9 - o10
• a: 9.6451 ± 0.001 Å
• b: 10.9491 ± 0.0012 Å
• c: 13.8425 ± 0.0015 Å
• α: 78.07 ± 0.02°
• β: 79.08 ± 0.02°
• γ: 76.76 ± 0.02°
• Cell volume: 1376.7 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes