Information card for entry 4076554

Structure parameters

• Formula: C40 H38 B Cl2 F15 N2 O3
• Calculated formula: C40 H38 B Cl2 F15 N2 O3
• SMILES: ClCCl.Fc1c(c(F)c(F)c(F)c1F)[B-](OC(=O)N(C(C)(C)C)Cc1ccc(cc1)C[NH2+]C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.O1CCCC1
• 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: 11.8169 ± 0.0009 Å
• b: 14.2528 ± 0.001 Å
• c: 25.8313 ± 0.0018 Å
• α: 92.291 ± 0.004°
• β: 101.983 ± 0.004°
• γ: 94.629 ± 0.004°
• Cell volume: 4234.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1432
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2305
• Weighted residual factors for all reflections included in the refinement: 0.2712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No