Information card for entry 4065222

Structure parameters

• Formula: C31 H30 Cl2 Fe N O4 P Pd S
• Calculated formula: C31 H30 Cl2 Fe N O4 P Pd S
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]12[cH]5[cH]6[cH]7[c]81S(=O)(=O)O[Pd]([n]1ccccc1)(C)[P]12c2c(Oc3c1cc(cc3)C)ccc(c2)C.C(Cl)Cl
• Title of publication: o-Diarylphosphinoferrocene Sulfonate Palladium Systems for Nonalternating Ethene‒Carbon Monoxide Copolymerization
• Authors of publication: Chen, Chao; Anselment, Timo M. J.; Fröhlich, Roland; Rieger, Bernhard; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 19
• Pages of publication: 5248
• a: 10.2911 ± 0.0002 Å
• b: 11.3479 ± 0.0002 Å
• c: 15.2349 ± 0.0003 Å
• α: 71.626 ± 0.001°
• β: 72.345 ± 0.001°
• γ: 71.369 ± 0.001°
• Cell volume: 1558.86 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0964
• 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