Information card for entry 4036369

Structure parameters

• Formula: C24 H26 Cl2 N O P Pd S
• Calculated formula: C24 H26 Cl2 N O P Pd S
• SMILES: [Pd]1(Cl)(Cl)[N]2=C(c3c(ccs3)[P]1(c1ccccc1)c1ccccc1)OC([C@@H]2C(C)C)(C)C
• 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: 8.6835 ± 0.0001 Å
• b: 10.0878 ± 0.0002 Å
• c: 27.4865 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2407.75 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No