Information card for entry 4084348

Structure parameters

• Formula: C46 H45 Cl3 Fe N O P Pd
• Calculated formula: C46 H45 Cl3 Fe N O P Pd
• SMILES: [Pd]1(c2ccc3ccccc3c2[C@H](C)[N]1(C)C)(Cl)[P](c1ccccc1)(c1ccccc1)[C@H](CC(=O)c1ccccc1)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61.C(Cl)Cl
• 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: 11.1263 ± 0.0006 Å
• b: 12.709 ± 0.0007 Å
• c: 29.4776 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4168.3 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• 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: 0.0846
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No