Information card for entry 4506955

Structure parameters

• Common name: 1,3,6,8-tetrakis(nonafluorobutyl)pyrene
• Formula: C32 H6 F36
• Calculated formula: C32 H6 F36
• SMILES: c12c(cc(C(C(F)(F)C(F)(C(F)(F)F)F)(F)F)c3ccc4c(cc(C(C(F)(F)C(F)(C(F)(F)F)F)(F)F)c(cc2)c4c13)C(C(C(F)(C(F)(F)F)F)(F)F)(F)F)C(C(C(F)(C(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: 17.054 ± 0.003 Å
• b: 5.6576 ± 0.001 Å
• c: 17.726 ± 0.003 Å
• α: 90°
• β: 90.796 ± 0.002°
• γ: 90°
• Cell volume: 1710.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.2357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No