Information card for entry 4069315

Structure parameters

• Formula: C57 H52 Cl8 Fe N4 O4 Pd S2
• Calculated formula: C54 Cl2 Fe N4 O4 Pd S2
• SMILES: Cl[Pd]1([N]2[C@@H]([C@H](N(C=2[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]9[cH]8[cH]7[cH]23)C2=[N]1[C@@H]([C@H](N2S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1)Cl
• Title of publication: Diastereoselective Bis-Cyclopalladation of Ferrocene-1,1′-diyl Bis-Imidazolines: Translation of Central via Axial into Planar Chirality
• Authors of publication: Jautze, Sascha; Diethelm, Stefan; Frey, Wolfgang; Peters, René
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 2001
• a: 11.347 ± 0.003 Å
• b: 16.188 ± 0.005 Å
• c: 16.506 ± 0.005 Å
• α: 90°
• β: 105.44 ± 0.02°
• γ: 90°
• Cell volume: 2922.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1707
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No