Information card for entry 4506956

Structure parameters

• Common name: TetraC8F17anthracene
• Chemical name: 2,6,9,10-tetraperfluorooctyl anthracene
• Formula: C46 H6 F68
• Calculated formula: C46 H6 F68
• SMILES: c1c2c(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c3c(cc(cc3)C(C(C(F)(F)C(F)(F)C(F)(C(C(C(F)(F)F)(F)F)(F)F)F)(F)F)(F)F)c(c2ccc1C(C(C(F)(F)C(F)(F)C(F)(C(C(C(F)(F)F)(F)F)(F)F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)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: 6.2272 ± 0.0008 Å
• b: 15.073 ± 0.002 Å
• c: 15.876 ± 0.002 Å
• α: 83.884 ± 0.002°
• β: 86.413 ± 0.002°
• γ: 88.345 ± 0.002°
• Cell volume: 1478.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1456
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2423
• Weighted residual factors for all reflections included in the refinement: 0.2862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No