Information card for entry 2008408

Structure parameters

• Chemical name: perfluoro-benzocyclobutene
• Formula: C8 F8
• Calculated formula: C8 F8
• SMILES: c12c(c(c(c(c1F)F)F)F)C(F)(F)C2(F)F
• Title of publication: 2,3,4,5,7,7,8,8,-Octafluorobicyclo[4.2.0]octa-1,3,5-triene at 125K
• Authors of publication: Boese, Roland; Bläser, Dieter; Latz, Rüdiger; Bäumen, Anja
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: IUC9900036
• a: 8.6226 ± 0.0016 Å
• b: 8.6226 ± 0.0016 Å
• c: 21.73 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1615.6 ± 0.6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 2
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No