Information card for entry 7218148

Structure parameters

• Chemical name: hexafluoronaphthalene
• Formula: C10 H2 F6
• Calculated formula: C10 H2 F6
• SMILES: Fc1c2c(c(F)c(F)c1)c(F)cc(F)c2F
• Title of publication: Highly fluorinated naphthalenes and bifurcated C‒H⋯F‒C hydrogen bonding
• Authors of publication: Loader, Jason R.; Libri, Stefano; Meijer, Anthony J. H. M.; Perutz, Robin N.; Brammer, Lee
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 41
• Pages of publication: 9711
• a: 7.7677 ± 0.0011 Å
• b: 13.5311 ± 0.0018 Å
• c: 7.9843 ± 0.0011 Å
• α: 90°
• β: 106.432 ± 0.006°
• γ: 90°
• Cell volume: 804.92 ± 0.19 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 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: 0.0686
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No