Information card for entry 7223959

Structure parameters

• Common name: iodopentafluorobenzene 3-methylpyridine
• Chemical name: iodopentafluorobenzene and 3-methylpyridine (1:1)
• Formula: C12 H7 F5 I N
• Calculated formula: C12 H7 F5 I N
• SMILES: Ic1c(F)c(F)c(F)c(F)c1F.c1c(cccn1)C
• 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: 8.0031 ± 0.0004 Å
• b: 12.031 ± 0.0006 Å
• c: 13.4501 ± 0.0006 Å
• α: 90°
• β: 100.731 ± 0.002°
• γ: 90°
• Cell volume: 1272.4 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0174
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections included in the refinement: 0.0363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No