Information card for entry 4510813

Structure parameters

• Formula: C115 H96 Cl25 N8 O8 Pd4 Ru2 S4
• Calculated formula: C115 H96 Cl25 N8 O8 Pd4 Ru2 S4
• SMILES: [Pd]123[c]45[Ru]6789%10%11%12([c]4([cH]8[cH]6[cH]57)C4=[N]1[C@@H]([C@H](N4S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1)[c]14[Pd]5([Cl][Pd]6([c]78[Ru]%13%14%15%16%17%18%19([c]%20%21[Pd]([Cl]3)([Cl]2)[N]2=C(N(S(=O)(=O)c3ccc(cc3)C)[C@@H]([C@H]2c2ccccc2)c2ccccc2)[c]%16%20[cH]%13[cH]%14[cH]%15%21)[c]7([cH]%17[cH]%18[cH]8%19)C2=[N]6[C@@H]([C@H](N2S(=O)(=O)c2ccc(cc2)C)c2ccccc2)c2ccccc2)[Cl]5)[N]2=C([c]%111[cH]%12[cH]9[cH]%104)N(S(=O)(=O)c1ccc(cc1)C)[C@@H]([C@H]2c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Cooperative Bimetallic Asymmetric Catalysis: Comparison of a Planar Chiral Ruthenocene Bis-Palladacycle to the Corresponding Ferrocene
• Authors of publication: Hellmuth, Tina; Rieckhoff, Stefan; Weiss, Marcel; Dorst, Konstantin; Frey, Wolfgang; Peters, René
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1850
• a: 15.433 ± 0.002 Å
• b: 29.985 ± 0.005 Å
• c: 15.798 ± 0.002 Å
• α: 90°
• β: 119.094 ± 0.008°
• γ: 90°
• Cell volume: 6388.2 ± 1.6 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: 0.1074
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No