Information card for entry 7050996

Structure parameters

• Chemical name: hexafluorobenzene : anthracene
• Formula: C20 H10 F6
• Calculated formula: C20 H10 F6
• SMILES: c1c2ccccc2cc2ccccc12.c1(c(c(c(F)c(c1F)F)F)F)F
• Title of publication: Arene‒perfluoroarene interactions in crystal engineering 8: structures of 1:1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons
• Authors of publication: Collings, Jonathan C.; Roscoe, Karl P.; Robins, Edward G.; Batsanov, Andrei S.; Stimson, Lorna M.; Howard, Judith A. K.; Clark, Stewart J.; Marder, Todd B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 1740 - 1746
• a: 16.122 ± 0.003 Å
• b: 12.086 ± 0.002 Å
• c: 8.955 ± 0.002 Å
• α: 90°
• β: 118.39 ± 0.03°
• γ: 90°
• Cell volume: 1535 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections: 0.1551
• Weighted residual factors for significantly intense reflections: 0.1437
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No