Information card for entry 4506954

Structure parameters

• Common name: 1,2,4,5-tetrakis-perfluorobutyl-benzene
• Formula: C22 H2 F36
• Calculated formula: C22 H2 F36
• SMILES: c1c(C(C(C(F)(C(F)(F)F)F)(F)F)(F)F)c(cc(C(C(C(F)(C(F)(F)F)F)(F)F)(F)F)c1C(F)(C(C(C(F)(F)F)(F)F)(F)F)F)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: 12.777 ± 0.003 Å
• b: 10.638 ± 0.002 Å
• c: 21.391 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2907.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.317
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No