Information card for entry 4105834

Structure parameters

• Formula: C44 H27 B F15 P
• Calculated formula: C44 H27 B F15 P
• SMILES: [P]1([B](C(=C1c1ccccc1)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: P-C Bond Activation Chemistry: Evidence for 1,1-Carboboration Reactions Proceeding with Phosphorus-Carbon Bond Cleavage
• Authors of publication: Olga Ekkert; Gerald Kehr; Roland Fröhlich; Gerhard Erker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 4610 - 4616
• a: 12.2935 ± 0.0003 Å
• b: 21.9361 ± 0.0007 Å
• c: 14.0308 ± 0.0005 Å
• α: 90°
• β: 102.427 ± 0.001°
• γ: 90°
• Cell volume: 3695.1 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No