Information card for entry 4132729

Structure parameters

• Formula: C65 H49 F0 N O0.5 P2 Pd S0
• Calculated formula: C65 H49 N O0.5 P2 Pd
• SMILES: [Pd]12([P](c3ccc4ccccc4c3c3c4ccccc4ccc3[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccc3ccccc3c1c1c3ccccc3ccc21.O1CCCC1
• Title of publication: Dynamic Kinetic Asymmetric Heck Reaction for the Simultaneous Generation of Central and Axial Chirality.
• Authors of publication: Carmona, José A; Hornillos, Valentín; Ramírez-López, Pedro; Ros, Abel; Iglesias-Sigüenza, Javier; Gómez-Bengoa, Enrique; Fernández, Rosario; Lassaletta, José M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 35
• Pages of publication: 11067 - 11075
• a: 12.7654 ± 0.0011 Å
• b: 15.5021 ± 0.0014 Å
• c: 15.5871 ± 0.0012 Å
• α: 69.715 ± 0.003°
• β: 81.105 ± 0.003°
• γ: 80.949 ± 0.003°
• Cell volume: 2840.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No