Information card for entry 4335380

Structure parameters

• Formula: C31 H15 Cl3 F20 I2 N2
• Calculated formula: C31 H15 Cl3 F20 I2 N2
• SMILES: [I-].[I-].Fc1c(C[NH+](Cc2c(F)c(F)c(F)c(F)c2F)CC[NH+](Cc2c(F)c(F)c(F)c(F)c2F)Cc2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.ClC(Cl)Cl
• 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: 14.2781 ± 0.0002 Å
• b: 17.8195 ± 0.0003 Å
• c: 15.4394 ± 0.0002 Å
• α: 90°
• β: 109.004 ± 0.001°
• γ: 90°
• Cell volume: 3714.12 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No