Information card for entry 4036370

Structure parameters

• Formula: C71 H63 Cl13 N2 O2 P2 Pd2 S2
• Calculated formula: C71 H63 Cl13 N2 O2 P2 Pd2 S2
• Title of publication: Exploiting the gem-Disubstitution Effect in FcPHOX and HetPHOX P,N Ligands: Synthesis and Applications in Pd-Catalyzed Intermolecular Heck Reactions.
• Authors of publication: McCartney, Dennis; Nottingham, Chris; Müller-Bunz, Helge; Guiry, Patrick J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10151 - 10162
• a: 16.7993 ± 0.0002 Å
• b: 9.8937 ± 0.0001 Å
• c: 22.8314 ± 0.0003 Å
• α: 90°
• β: 100.574 ± 0.0011°
• γ: 90°
• Cell volume: 3730.3 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0176
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No