Information card for entry 4065115

Structure parameters

• Formula: C38 H16 B Cl4 F20 O P
• Calculated formula: C38 H16 B Cl4 F20 O P
• SMILES: [P+]1(C(=C\C)/[B](OC1/C=C/c1ccccc1)(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(F)c(F)c(F)c(F)c1F.C(Cl)Cl.C(Cl)Cl
• Title of publication: Electronic Control of Frustrated Lewis Pair Behavior: Chemistry of a Geminal Alkylidene-Bridged Per-pentafluorophenylated P/B Pair
• Authors of publication: Rosorius, Christoph; Kehr, Gerald; Fröhlich, Roland; Grimme, Stefan; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 15
• Pages of publication: 4211
• a: 10.9273 ± 0.0004 Å
• b: 11.9928 ± 0.0004 Å
• c: 16.7507 ± 0.0008 Å
• α: 70.979 ± 0.005°
• β: 89.996 ± 0.004°
• γ: 73.451 ± 0.005°
• Cell volume: 1978.89 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No