Information card for entry 4036371

Structure parameters

• Formula: C31 H34 Cl4 Fe N O P Pd
• Calculated formula: C31 H34 Cl4 Fe N O P Pd
• SMILES: C12[c]34[c]5([cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)[P]([Pd]([N]=2[C@H](C(O1)(C)C)C(C)C)(Cl)Cl)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 9.1192 ± 0.0002 Å
• b: 15.7386 ± 0.0002 Å
• c: 11.5249 ± 0.0002 Å
• α: 90°
• β: 106.157 ± 0.002°
• γ: 90°
• Cell volume: 1588.76 ± 0.05 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: 0.0194
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No