Information card for entry 7050995

Structure parameters

• Chemical name: hexafluorobenzene : naphthalene
• Formula: C16 H8 F6
• Calculated formula: C16 H8 F6
• SMILES: c1(c(c(c(F)c(c1F)F)F)F)F.c1cccc2ccccc12
• 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: 11.806 ± 0.001 Å
• b: 13.508 ± 0.001 Å
• c: 8.426 ± 0.002 Å
• α: 90°
• β: 97.15 ± 0.01°
• γ: 90°
• Cell volume: 1333.3 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No