Information card for entry 7154486

Structure parameters

• Formula: C45 H27 B2 F20 O P
• Calculated formula: C45 H27 B2 F20 O P
• SMILES: [PH+]([C@H]1[C@H]([B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)OB(C1)c1c(F)c(F)c(F)c(F)c1F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[PH+]([C@@H]1[C@@H]([B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)OB(C1)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: 11.7085 ± 0.0002 Å
• b: 20.9557 ± 0.0004 Å
• c: 17.8664 ± 0.0003 Å
• α: 90°
• β: 107.975 ± 0.001°
• γ: 90°
• Cell volume: 4169.73 ± 0.13 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: 0.1057
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No