Information card for entry 4076557

Structure parameters

• Formula: C29.5 H18 B Cl F15 N
• Calculated formula: C29.5 H18 B Cl F15 N
• SMILES: [B-](CC[N+](C)(C)Cc1ccccc1)(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.C(Cl)Cl
• Title of publication: Frustrated Lewis Pair Behavior of Intermolecular Amine/B(C6F5)3Pairs
• Authors of publication: Voss, Tanja; Mahdi, Tayseer; Otten, Edwin; Fröhlich, Roland; Kehr, Gerald; Stephan, Douglas W.; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2367
• a: 13.2426 ± 0.0003 Å
• b: 13.7868 ± 0.0003 Å
• c: 18.2798 ± 0.0005 Å
• α: 111.59 ± 0.002°
• β: 99.707 ± 0.002°
• γ: 101.426 ± 0.001°
• Cell volume: 2933.02 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No