Information card for entry 7050998

Structure parameters

• Chemical name: hexafluorobenzene : pyrene
• Formula: C22 H10 F6
• Calculated formula: C22 H10 F6
• SMILES: c12cccc3c1c1c(cccc1cc2)cc3.c1(F)c(c(c(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: 6.9467 ± 0.0014 Å
• b: 13.331 ± 0.003 Å
• c: 9.301 ± 0.0019 Å
• α: 90°
• β: 106.67 ± 0.03°
• γ: 90°
• Cell volume: 825.1 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No