Information card for entry 4506958

Structure parameters

• Common name: 4,4'-di-perfluorobutyl-2,2'-bipyridine
• Formula: C18 H6 F18 N2
• Calculated formula: C18 H6 F18 N2
• SMILES: c1(cc(c2cc(ccn2)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)ncc1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Title of publication: Strengthening π‒π Interactions While Suppressing Csp2‒H···π (T-Shaped) Interactions via Perfluoroalkylation: A Crystallographic and Computational Study That Supports the Beneficial Formation of 1-D π‒π Stacked Aromatic Materials
• Authors of publication: Sun, Haoran; Tottempudi, Usha K.; Mottishaw, Jeffery D.; Basa, Prem N.; Putta, Anjaneyulu; Sykes, Andrew G.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5655
• a: 5.0202 ± 0.0015 Å
• b: 5.2709 ± 0.0016 Å
• c: 18.535 ± 0.006 Å
• α: 85.068 ± 0.003°
• β: 85.602 ± 0.003°
• γ: 88.84 ± 0.003°
• Cell volume: 487.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No