Information card for entry 7019727

Structure parameters

• Formula: C41.5 H44 B Cl3 F15 P
• Calculated formula: C41.5 H44 B Cl3 F15 P
• SMILES: [P+](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)CCC)CCC)(C(C)(C)C)(C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Frustrated Lewis pair addition to conjugated diynes: Formation of zwitterionic 1,2,3-butatriene derivatives.
• Authors of publication: Feldhaus, Philipp; Schirmer, Birgitta; Wibbeling, Birgit; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 30
• Pages of publication: 9135 - 9142
• a: 12.918 ± 0.0003 Å
• b: 14.0824 ± 0.0008 Å
• c: 24.6152 ± 0.0013 Å
• α: 84.704 ± 0.003°
• β: 82.226 ± 0.002°
• γ: 82.855 ± 0.003°
• Cell volume: 4389.3 ± 0.4 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: 0.0815
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No