Information card for entry 4067121

Structure parameters

• Formula: C47 H47 B Cl2 F15 N P
• Calculated formula: C47 H30 B Cl2 F15 N P
• SMILES: [PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.n1(cc(/C(=C/[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1)C(C)(C)C.C(Cl)Cl
• 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: 11.9237 ± 0.0004 Å
• b: 13.1835 ± 0.0005 Å
• c: 16.46 ± 0.0005 Å
• α: 78.235 ± 0.002°
• β: 74.475 ± 0.002°
• γ: 74.673 ± 0.002°
• Cell volume: 2379.56 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No