Information card for entry 7223958

Structure parameters

• Chemical name: iodopentafluorobenzene and pyridine (1:1)
• Formula: C11 H5 F5 I N
• Calculated formula: C11 H5 F5 I N
• SMILES: Ic1c(F)c(F)c(F)c(F)c1F.c1ncccc1
• Title of publication: Characteristic redshift and intensity enhancement as far-IR fingerprints of the halogen bond involving aromatic donors
• Authors of publication: Vasylyeva, Vera; Catalano, Luca; Nervi, Carlo; Gobetto, Roberto; Metrangolo, Pierangelo; Resnati, Giuseppe
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 2247
• a: 11.9726 ± 0.0005 Å
• b: 9.2769 ± 0.0004 Å
• c: 11.5812 ± 0.0005 Å
• α: 90°
• β: 112.372 ± 0.002°
• γ: 90°
• Cell volume: 1189.49 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0224
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No