Information card for entry 4084347

Structure parameters

• Formula: C34 H32 Fe N O4 P Pd
• Calculated formula: C34 H32 Fe N O4 P Pd
• SMILES: [Fe]12345678([c]9%10[Pd]%11([NH]%12CCC[C@H]%12C(=O)O%11)[P]([C@@H]([c]19[cH]2[cH]3[cH]4%10)CC(=O)c1occc1)(c1ccccc1)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Asymmetric Construction of a Ferrocenyl Phosphapalladacycle from Achiral Enones and a Demonstration of Its Catalytic Potential
• Authors of publication: Gan, Kennard; Sadeer, Abdul; Xu, Chang; Li, Yongxin; Pullarkat, Sumod A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5074
• a: 10.05 ± 0.0003 Å
• b: 11.2253 ± 0.0003 Å
• c: 25.4689 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2873.26 ± 0.15 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No