Information card for entry 7223960

Structure parameters

• Common name: bromopentafluorobenzene pyridine
• Chemical name: bromopentafluorobenzene and pyridine (1:1)
• Formula: C11 H5 Br F5 N
• Calculated formula: C11 H5 Br F5 N
• SMILES: Brc1c(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: 8.8544 ± 0.0004 Å
• b: 9.3356 ± 0.0004 Å
• c: 14.0154 ± 0.0006 Å
• α: 90°
• β: 101.478 ± 0.001°
• γ: 90°
• Cell volume: 1135.36 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0199
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No