Information card for entry 4066664

Structure parameters

• Formula: C42 H30 B F12 P
• Calculated formula: C42 H30 B F12 P
• SMILES: [P](c1cc(cc(c1)C)C)(c1cc(cc(c1)C)C)(c1cc(cc(c1)C)C)[B](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: 12.2658 ± 0.0003 Å
• b: 12.3522 ± 0.0003 Å
• c: 24.328 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3685.93 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No