Information card for entry 2020842

Structure parameters

• Chemical name: 1,3,5-Trifluoro-2,4,6-triiodobenzene
• Formula: C6 F3 I3
• Calculated formula: C6 F3 I3
• SMILES: Fc1c(I)c(F)c(I)c(F)c1I
• Title of publication: Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-trifluoro-2,4,6-triiodobenzene
• Authors of publication: Raffo, Pablo A.; Suárez, Sebastián; Fantoni, Adolfo C.; Baggio, Ricardo; Cukiernik, Fabio D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• a: 9.3455 ± 0.0009 Å
• b: 13.1854 ± 0.001 Å
• c: 9.2185 ± 0.0008 Å
• α: 90°
• β: 118.466 ± 0.011°
• γ: 90°
• Cell volume: 998.61 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0868
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes