Information card for entry 4065127

Structure parameters

• Formula: C50 H52 Cl5 F12 Fe2 P4 Pd
• Calculated formula: C50 H52 Cl5 F12 Fe2 P4 Pd
• SMILES: [Pd]12(Cl)[P]([c]34[Fe]56789%10%11([c]3([cH]7[cH]6[cH]45)[C@H]([P@]2([C@@H]([c]23[Fe]4567%12%13%14([c]2([P]1(c1ccccc1)c1ccccc1)[cH]4[cH]5[cH]36)[cH]1[cH]7[cH]%12[cH]%13[cH]%141)C)C12CC3CC(C1)CC(C2)C3)C)[cH]1[cH]%11[cH]%10[cH]9[cH]81)(C(F)(F)F)C(F)(F)F.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl
• Title of publication: Secondary Ferrocenyl Phosphines: Versatile Precursors for the Synthesis of Bi- and Tridentate Ligands
• Authors of publication: Buergler, Jonas F.; Togni, Antonio
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4742
• a: 12.2973 ± 0.0011 Å
• b: 13.4782 ± 0.0012 Å
• c: 18.4298 ± 0.0016 Å
• α: 80.834 ± 0.002°
• β: 82.089 ± 0.002°
• γ: 64.8 ± 0.002°
• Cell volume: 2720.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No