Information card for entry 4123761

Structure parameters

• Formula: C39 H49 F3 N2 O3 P2 Pd S
• Calculated formula: C39 H49 F3 N2 O3 P2 Pd S
• SMILES: [Pd]123([C](=[CH2]1)(C2)C)[P](c1ccccc1)(c1ccccc1)N(CCN([P]3(c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Origin of Fast Catalysis in Allylic Amination Reactions Catalyzed by Pd-Ti Heterobimetallic Complexes.
• Authors of publication: Walker, Whitney K.; Kay, Benjamin M.; Michaelis, Scott A.; Anderson, Diana L.; Smith, Stacey J.; Ess, Daniel H.; Michaelis, David J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 23
• Pages of publication: 7371 - 7378
• a: 10.3888 ± 0.0004 Å
• b: 34.9174 ± 0.0014 Å
• c: 11.0842 ± 0.0004 Å
• α: 90°
• β: 108.356 ± 0.001°
• γ: 90°
• Cell volume: 3816.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0178
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No