Information card for entry 4066668

Structure parameters

• Formula: C39 H34 B F12 P
• Calculated formula: C39 H34 B F12 P
• SMILES: [PH+](C(C)(C)C)(C(C)(C)C)C(c1ccccc1)c1ccccc1.[BH](c1c(F)c(F)cc(F)c1F)(c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F
• Title of publication: Dihydrogen Activation by B(p-C6F4H)3and Phosphines
• Authors of publication: Ullrich, Matthias; Lough, Alan J.; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 16
• Pages of publication: 3647
• a: 12.0075 ± 0.0003 Å
• b: 18.573 ± 0.0005 Å
• c: 16.6907 ± 0.0004 Å
• α: 90°
• β: 107.298 ± 0.001°
• γ: 90°
• Cell volume: 3553.93 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No