Information card for entry 4335375

Structure parameters

• Formula: C21 H24 Br2 F10 N2 O
• Calculated formula: C21 H24 Br2 F10 N2 O
• SMILES: [Br-].[Br-].Fc1c(C[N+](CCC[N+](Cc2c(F)c(F)c(F)c(F)c2F)(C)C)(C)C)c(F)c(F)c(F)c1F.O
• Title of publication: Di-, Tri-, and Tetra(pentafluorophenyl) Derivatives for Oligotopic Anion-π Interactions
• Authors of publication: Michael Giese; Markus Albrecht; Simon Steike; Anton Ackermann; Arto Valkonen; Kari Rissanen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7666 - 7672
• a: 8.3591 ± 0.0002 Å
• b: 9.1915 ± 0.0002 Å
• c: 16.6379 ± 0.0004 Å
• α: 104.986 ± 0.002°
• β: 90.543 ± 0.002°
• γ: 95.275 ± 0.002°
• Cell volume: 1228.89 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No