Information card for entry 4067116

Structure parameters

• Formula: C34 H19 B Cl2 F15 N
• Calculated formula: C34 H19 B Cl2 F15 N
• SMILES: ClCCl.C(=C(c1ccccc1)\C1C(C)=[N+](C(=C1)C)C)/[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 9.6323 ± 0.0004 Å
• b: 12.9229 ± 0.0006 Å
• c: 14.0863 ± 0.0007 Å
• α: 91.893 ± 0.003°
• β: 101.946 ± 0.002°
• γ: 101.373 ± 0.002°
• Cell volume: 1676.77 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No