Information card for entry 4081230

Structure parameters

• Formula: C46 H49 B F4 O6 P2 Pd
• Calculated formula: C46 H49 B F4 O6 P2 Pd
• SMILES: [Pd]12([P](c3c(OC)cccc3)(c3c(OC)cccc3)c3c(OC)cccc3)([P](c3c(OC)cccc3)(c3c(OC)cccc3)c3c(OC)cccc3)C[CH]1=[CH]2C.[B](F)(F)(F)[F-]
• Title of publication: Mechanistic Study of the Pd/TOMPP-Catalyzed Telomerization of 1,3-Butadiene: Influence of Aromatic Solvents on Bis-Phosphine Complex Formation and Regioselectivity
• Authors of publication: Hausoul, Peter J. C.; Lutz, Martin; Jastrzebski, Johann T. B. H.; Bruijnincx, Pieter C. A.; Weckhuysen, Bert M.; Klein Gebbink, Robertus J. M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 18
• Pages of publication: 5047
• a: 11.5357 ± 0.0003 Å
• b: 22.0424 ± 0.0002 Å
• c: 21.0432 ± 0.0002 Å
• α: 90°
• β: 116.986 ± 0.001°
• γ: 90°
• Cell volume: 4768.15 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No