Information card for entry 2220810

Structure parameters

• Common name: 4'-(o-CF~3~-Ph)-2,2':6',2''-trpy
• Chemical name: 4'-[2-(Trifluoromethyl)phenyl]-2,2':6',2''-terpyridine
• Formula: C22 H14 F3 N3
• Calculated formula: C22 H14 F3 N3
• SMILES: FC(F)(F)c1c(c2cc(nc(c2)c2ncccc2)c2ncccc2)cccc1
• Title of publication: 4'-[2-(Trifluoromethyl)phenyl]-2,2':6',2''-terpyridine
• Authors of publication: Ledwaba, Peter; Munro, Orde Q.; Stewart, Kirsty
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o376 - o377
• a: 7.767 ± 0.005 Å
• b: 10.923 ± 0.003 Å
• c: 11.748 ± 0.003 Å
• α: 75.64 ± 0.02°
• β: 74.03 ± 0.04°
• γ: 72.93 ± 0.04°
• Cell volume: 900.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes