Information card for entry 4067120

Structure parameters

• Formula: C44 H42 B Cl2 F15 N P
• Calculated formula: C44 H42 B Cl2 F15 N P
• SMILES: ClCCl.[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Fc1c([B](/C=C(\c2ccccc2)c2n(ccc2)C)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
• Title of publication: Addition of Enamines or Pyrroles and B(C6F5)3“Frustrated Lewis Pairs” to Alkynes
• Authors of publication: Dureen, Meghan A.; Brown, Christopher C.; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6422
• a: 12.4988 ± 0.0003 Å
• b: 14.4454 ± 0.0004 Å
• c: 24.941 ± 0.0006 Å
• α: 90°
• β: 103.228 ± 0.001°
• γ: 90°
• Cell volume: 4383.62 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No