Information card for entry 4067115

Structure parameters

• Formula: C39 H25 B Cl2 F15 Fe N
• Calculated formula: C39 H25 B Cl2 F15 Fe N
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)/C(C1C[N+](=CC=1)C(C)(C)C)=C\[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)[cH]1[cH]5[cH]6[cH]7[cH]81.ClCCl
• 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: 10.5618 ± 0.0004 Å
• b: 21.7397 ± 0.0009 Å
• c: 17.3339 ± 0.0007 Å
• α: 90°
• β: 106.472 ± 0.002°
• γ: 90°
• Cell volume: 3816.7 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No