Information card for entry 7050999

Structure parameters

• Chemical name: hexafluorobenzene : triphenylene
• Formula: C24 H12 F6
• Calculated formula: C24 H12 F6
• SMILES: c1cccc2c1c1ccccc1c1ccccc21.c1(c(c(c(c(c1F)F)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: 13.935 ± 0.002 Å
• b: 7.211 ± 0.002 Å
• c: 17.37 ± 0.008 Å
• α: 90°
• β: 92.55 ± 0.01°
• γ: 90°
• Cell volume: 1743.7 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1674
• Residual factor for significantly intense reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.2446
• Weighted residual factors for all reflections included in the refinement: 0.285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No