Information card for entry 7154479

Structure parameters

• Formula: C33 H25 B F13 O3 P S
• Calculated formula: C33 H25 B F13 O3 P S
• SMILES: [PH+](/C=C/[B](OS(=O)(=O)C(F)(F)F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Direct synthesis of a geminal zwitterionic phosphonium/hydridoborate system - developing an alternative tool for generating frustrated Lewis pair hydrogen activation systems.
• Authors of publication: Yu, Jiangang; Kehr, Gerald; Daniliuc, Constantin G.; Bannwarth, Christoph; Grimme, Stefan; Erker, Gerhard
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5783 - 5792
• a: 10.8338 ± 0.0001 Å
• b: 16.5708 ± 0.0002 Å
• c: 19.0605 ± 0.0003 Å
• α: 90°
• β: 91.147 ± 0.001°
• γ: 90°
• Cell volume: 3421.15 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No