Information card for entry 7044752

Structure parameters

• Chemical name: N-methyl-2-pyridyl-triphenylphosphonium tetrafluorborate trifluorosulfonate
• Formula: C25 H22 B F7 N O3 P S
• Calculated formula: C25 H22 B F7 N O3 P S
• SMILES: c1(cccc[n+]1C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].[B](F)(F)(F)[F-]
• Title of publication: Dicationic phosphonium salts: Lewis acid initiators for the Mukaiyama-aldol reaction
• Authors of publication: Barrado, Alejandro G.; Bayne, Julia M.; Johnstone, Timothy C.; Lehmann, Christian W.; Stephan, Douglas W.; Alcarazo, Manuel
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 13.937 ± 0.004 Å
• b: 10.516 ± 0.003 Å
• c: 18.021 ± 0.005 Å
• α: 90°
• β: 104.909 ± 0.007°
• γ: 90°
• Cell volume: 2552.3 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.104
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No