Information card for entry 7106842

Structure parameters

• Formula: C48 H36 B Cl F15 P
• Calculated formula: C48 H36 B Cl F15 P
• SMILES: [P+]1(C([B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)=C1c1ccc(cc1)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.CCCCC.C(Cl)Cl
• Title of publication: Phosphirenium-borate zwitterion: formation in the 1,1-carboboration reaction of phosphinylalkynes
• Authors of publication: Olga Ekkert; Gerald Kehr; Roland Frohlich; Gerhard Erker
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10482
• a: 21.7497 ± 0.0006 Å
• b: 22.539 ± 0.0004 Å
• c: 17.9477 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8798.3 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No