Information card for entry 4336388

Structure parameters

• Formula: C69 H31 B2 F30 N P2
• Calculated formula: C69 H31 B2 F30 N P2
• SMILES: [P+]1(C(=CP(=C1C([B](C#[N]CCCC)(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)(c1ccccc1)c1ccccc1)[B](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)(c1ccccc1)c1ccccc1
• Title of publication: Reaction of Diphenylphosphanylacetylene with RB(C6F5)2 Reagents: Evidence for a Remarkable Sequence of Synergistic Frustrated Lewis Pair Addition Reactions
• Authors of publication: Jiangang Yu; Gerald Kehr; Constantin G. Daniliuc; Gerhard Erker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11661 - 11668
• a: 13.76 ± 0.0007 Å
• b: 23.879 ± 0.002 Å
• c: 21.966 ± 0.003 Å
• α: 90°
• β: 94.374 ± 0.006°
• γ: 90°
• Cell volume: 7196.5 ± 1.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.1184
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No