Information card for entry 4503239

Structure parameters

• Common name: C6F3I3, PPh4Cl, 0.5 H2O
• Chemical name: 1,3,5-trifluoro-2,4,6-triiodobenzene, tetraphenylphosphonium chloride, hemi water solvate
• Formula: C30 H21 Cl F3 I3 O0.5 P
• Calculated formula: C30 H20 Cl F3 I3 O0.487 P
• 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: 10.153 ± 0.002 Å
• b: 17.118 ± 0.003 Å
• c: 17.657 ± 0.004 Å
• α: 90°
• β: 105.26 ± 0.03°
• γ: 90°
• Cell volume: 2960.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0244
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No