Information card for entry 2240557

Structure parameters

• Common name: Tetrabutylammonium bromide‒\ 1,2-diiodo-3,4,5,6-tetrafluorobenzene‒dichloromethane (2/2/1)
• Chemical name: Tetrabutylammonium bromide‒1,2-diiodo-3,4,5,6-tetrafluorobenzene‒dichloromethane (2/2/1)
• Formula: C45 H74 Br2 Cl2 F8 I4 N2
• Calculated formula: C45 H74 Br2 Cl2 F8 I4 N2
• SMILES: Ic1c(I)c(F)c(F)c(F)c1F.[Br-].[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)Cl
• Title of publication: Crystal structure of tetrabutylammonium bromide‒1,2-diiodo-3,4,5,6-tetrafluorobenzene‒dichloromethane (2/2/1)
• Authors of publication: Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o286 - o287
• a: 13.1654 ± 0.0003 Å
• b: 15.0483 ± 0.0003 Å
• c: 16.2559 ± 0.0004 Å
• α: 66.668 ± 0.001°
• β: 84.654 ± 0.001°
• γ: 80.842 ± 0.001°
• Cell volume: 2917.9 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes