Information card for entry 7041186

Structure parameters

• Formula: C33 H30 B F10 P
• Calculated formula: C33 H30 B F10 P
• SMILES: [P+](CC[BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Indirect synthesis of a pair of formal methane activation products at a phosphane/borane frustrated Lewis pair.
• Authors of publication: Frömel, Silke; Daniliuc, Constantin G.; Bannwarth, Christoph; Grimme, Stefan; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 48
• Pages of publication: 19230 - 19233
• a: 13.8025 ± 0.0002 Å
• b: 13.677 ± 0.0002 Å
• c: 16.4268 ± 0.0003 Å
• α: 90°
• β: 98.949 ± 0.001°
• γ: 90°
• Cell volume: 3063.25 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0768
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No