Information card for entry 7106841

Structure parameters

• Formula: C45 H29 B F15 P
• Calculated formula: C45 H29 B F15 P
• SMILES: [P]1([B](C(=C1c1ccc(cc1)C)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)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 12.4342 ± 0.0005 Å
• b: 13.4995 ± 0.0006 Å
• c: 14.2303 ± 0.0006 Å
• α: 82.805 ± 0.002°
• β: 66.678 ± 0.002°
• γ: 64.037 ± 0.002°
• Cell volume: 1968.75 ± 0.15 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: 0.0399
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No