Information card for entry 4081505

Structure parameters

• Formula: C64 H62 F6 Fe N6 O14 Pd2 S4
• Calculated formula: C64 H62 F6 Fe N6 O14 Pd2 S4
• SMILES: [Pd]1([c]23[Fe]456789%10([c]2([cH]4[cH]5[cH]36)C2=[N]1[C@H]([C@@H](N2S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1)[c]12[cH]%10[cH]9[cH]8[c]72C2=[N]([Pd]1([OH2])[N]#CC)[C@H]([C@@H](N2S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1)([OH2])[N]#CC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O(C(=O)C)CC.[Pd]1([c]23[Fe]456789%10([c]2([cH]4[cH]5[cH]36)C2=[N]1[C@@H]([C@H](N2S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1)[c]12[cH]%10[cH]9[cH]8[c]72C2=[N]([Pd]1([OH2])[N]#CC)[C@@H]([C@H](N2S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1)([OH2])[N]#CC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O(C(=O)C)CC
• Title of publication: Monomeric Ferrocene Bis-Imidazoline Bis-Palladacycles: Variation of Pd‒Pd Distances by an Interplay of Metallophilic, Dispersive, and Coulombic Interactions
• Authors of publication: Weber, Manuel; Klein, Johannes E. M. N.; Miehlich, Burkhard; Frey, Wolfgang; Peters, René
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5810
• a: 10.4395 ± 0.0006 Å
• b: 15.4381 ± 0.0009 Å
• c: 21.7827 ± 0.0012 Å
• α: 89.472 ± 0.003°
• β: 81.917 ± 0.003°
• γ: 71.83 ± 0.003°
• Cell volume: 3300.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No