Information card for entry 4503241

Structure parameters

• Chemical name: 1,3,5-trifluoro-2,4,6-triiodobenzene, tetrabutylammonium chloride'
• Formula: C22 H36 Cl F3 I3 N
• Calculated formula: C22 H36 Cl F3 I3 N
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.[Cl-].[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 11.6713 ± 0.0005 Å
• b: 12.0414 ± 0.0006 Å
• c: 20.2722 ± 0.0009 Å
• α: 90°
• β: 93.8338 ± 0.001°
• γ: 90°
• Cell volume: 2842.7 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No