Information card for entry 4069934

Structure parameters

• Chemical name: Tris(2,4,6-trimethylphenyl)phosphonium bis(pentafluorophenyl)-dichloroborate
• Formula: C39 H34 B Cl2 F10 P
• Calculated formula: C39 H34 B Cl2 F10 P
• SMILES: c1(c(cc(cc1C)C)C)[PH+](c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B](Cl)(Cl)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Metal-Free Hydrogen Activation by the Frustrated Lewis Pairs of ClB(C6F5)2and HB(C6F5)2and Bulky Lewis Bases
• Authors of publication: Jiang, Chunfang; Blacque, Olivier; Berke, Heinz
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5233
• a: 8.2098 ± 0.0001 Å
• b: 19.2927 ± 0.0002 Å
• c: 23.8105 ± 0.0002 Å
• α: 90°
• β: 95.018 ± 0.001°
• γ: 90°
• Cell volume: 3756.87 ± 0.07 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0676
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No