Information card for entry 4063556

Structure parameters

• Common name: in paper 6b
• Formula: C27 H37 B F3 N2 O2 P Pd
• Calculated formula: C27 H37 B F3 N2 O2 P Pd
• SMILES: [Pd]1([P](c2ccccc2OC)(c2c(OC)cccc2)c2c([B](F)(F)F)cccc2)([N](C)(CC[N]1(C)C)C)C
• Title of publication: Dimerization of Ethylene by Palladium Complexes Containing Bidentate Trifluoroborate-Functionalized Phosphine Ligands
• Authors of publication: Gott, Andrew L.; Piers, Warren E.; Dutton, Jason L.; McDonald, Robert; Parvez, Masood
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4236
• a: 10.398 ± 0.002 Å
• b: 22.45 ± 0.005 Å
• c: 12.345 ± 0.003 Å
• α: 90°
• β: 105.12 ± 0.03°
• γ: 90°
• Cell volume: 2782 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0763
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No