Information card for entry 4503238

Structure parameters

• Common name: C6F3I3, PPh4Br
• Chemical name: 1,3,5-trifluoro-2,4,6-triiodobenzene, tetraphenylphosphonium bromide
• Formula: C30 H20 Br F3 I3 P
• Calculated formula: C30 H20 Br F3 I3 P
• SMILES: c1(c(c(c(c(c1F)I)F)I)F)I.[Br-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Halogen Bonding Interactions ofsym-Triiodotrifluorobenzene with Halide Anions: A Combined Structural and Theoretical Study
• Authors of publication: Triguero, Sonia; Llusar, Rosa; Polo, Victor; Fourmigué, Marc
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 2241
• a: 10.3344 ± 0.0012 Å
• b: 16.9073 ± 0.0019 Å
• c: 17.618 ± 0.002 Å
• α: 90°
• β: 105.194 ± 0.006°
• γ: 90°
• Cell volume: 2970.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0326
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No