Information card for entry 4065197

Structure parameters

• Formula: C58 H35 B F15 P
• Calculated formula: C58 H35 B F15 P
• SMILES: [P+](C1=C[B](C(=CCC2(c3ccccc3c3ccccc23)C1)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(cccc1)C)(c1c(cccc1)C)c1c(cccc1)C
• Title of publication: Frustrated Lewis Pair Reactions With Bis-Acetylenic Substrates: Exploring the Narrow Gap Separating Very Different Competing Reaction Pathways
• Authors of publication: Liedtke, René; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 19
• Pages of publication: 5222
• a: 11.1678 ± 0.0003 Å
• b: 23.7657 ± 0.0009 Å
• c: 20.0929 ± 0.0009 Å
• α: 90°
• β: 102.332 ± 0.003°
• γ: 90°
• Cell volume: 5209.8 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No