Information card for entry 4063553

Structure parameters

• Common name: in paper 3a
• Formula: C37 H53 B Cl F3 K O8 P Pd
• Calculated formula: C37 H53 B Cl F3 K O8 P Pd
• SMILES: [Pd]1(Cl)([P](c2c([B]([F]1)([F][K]13456([O]7CC[O]1CC[O]3CC[O]4CC[O]5CC[O]6CC7)[O]=C(C)C)F)cccc2)(c1ccccc1)c1ccccc1)C.O=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: 9.989 ± 0.002 Å
• b: 10.039 ± 0.002 Å
• c: 42.068 ± 0.007 Å
• α: 90°
• β: 94.829 ± 0.005°
• γ: 90°
• Cell volume: 4203.6 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No