Information card for entry 4033812

Structure parameters

• Common name: 9-phosphatriptycene tris(pentafluorophenyl)borane complex
• Chemical name: 9-phosphatriptycene tris(pentafluorophenyl)borane complex
• Formula: C37.71 H14.42 B Cl1.42 F15 P
• Calculated formula: C37.711 H14.422 B Cl1.422 F15 P
• SMILES: C(Cl)Cl.[P]12(c3ccccc3C(c3c1cccc3)c1c2cccc1)[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
• Title of publication: Complementary Synthetic Approaches toward 9-Phosphatriptycene and Structure-Reactivity Investigations of Its Association with Sterically Hindered Lewis Acids.
• Authors of publication: Hu, Lei; Mahaut, Damien; Tumanov, Nikolay; Wouters, Johan; Robiette, Raphaël; Berionni, Guillaume
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11268 - 11274
• a: 15.2134 ± 0.0002 Å
• b: 13.9926 ± 0.00017 Å
• c: 16.96049 ± 0.00017 Å
• α: 90°
• β: 98.3027 ± 0.0012°
• γ: 90°
• Cell volume: 3572.62 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No