Information card for entry 4067114

Structure parameters

• Formula: C35 H21 B Cl2 F15 N
• Calculated formula: C35 H21 B Cl2 F15 N
• SMILES: ClCCl.Fc1c(c(F)c(F)c(F)c1F)[B](/C=C(c1ccccc1)/C1=CC=[N+](C1)C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)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: 9.2434 ± 0.0004 Å
• b: 18.8844 ± 0.0009 Å
• c: 19.6905 ± 0.001 Å
• α: 90°
• β: 99.296 ± 0.003°
• γ: 90°
• Cell volume: 3392 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No