Information card for entry 4066666

Structure parameters

• Formula: C36 H36 B F12 P
• Calculated formula: C36 H36 B F12 P
• SMILES: [P](C1CCCCC1)(C1CCCCC1)(C1CCCCC1)[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: 19.4433 ± 0.0005 Å
• b: 17.4975 ± 0.0005 Å
• c: 38.5849 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13126.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No