Information card for entry 4076549

Structure parameters

• Formula: C27 H15 B F15 N
• Calculated formula: C27 H15 B F15 N
• SMILES: C([NH+](C)C)c1ccccc1.[BH-](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
• 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: 10.1853 ± 0.0003 Å
• b: 13.3147 ± 0.0008 Å
• c: 21.7805 ± 0.0007 Å
• α: 86.615 ± 0.004°
• β: 73.671 ± 0.003°
• γ: 68.525 ± 0.003°
• Cell volume: 2634.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No