Information card for entry 4067216

Structure parameters

• Formula: C37 H26 B F15 N2
• Calculated formula: C37 H26 B F15 N2
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B-](C#Cc1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.n1(c[n+](cc1)C(C)(C)C)C(C)(C)C
• Title of publication: Deprotonation and Addition Reactions of Frustrated Lewis Pairs with 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: 6594
• a: 12.4344 ± 0.0004 Å
• b: 13.51 ± 0.0004 Å
• c: 24.1219 ± 0.0007 Å
• α: 90°
• β: 98.576 ± 0.002°
• γ: 90°
• Cell volume: 4006.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1298
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No