Information card for entry 7131965

Structure parameters

• Formula: C63 H20 B F30 P
• Calculated formula: C63 H20 B F30 P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(C1(c2c(F)c(F)c(F)c(F)c2F)C(=C1c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)c1ccccc1.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry
• Authors of publication: Mandal, Dipendu; Qu, Zheng-wang; Grimme, Stefan; Stephan, Douglas W.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 12.2002 ± 0.0011 Å
• b: 36.485 ± 0.004 Å
• c: 13.2044 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5877.6 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0564
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No