Information card for entry 4073694

Structure parameters

• Formula: C48 H45 Cl Fe N O6 P Pd
• Calculated formula: C48 H45 Cl Fe N O6 P Pd
• SMILES: [Pd]123([P]([c]45[Fe]6789%10%11%12([c]4([cH]8[cH]7[cH]56)C(=[O]1)NCc1ccccc1)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)(c1ccccc1)c1ccccc1)C([CH]2=[CH]3c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].C(=O)(C)C
• Title of publication: Preparation of Chiral Phosphinoferrocene Carboxamide Ligands and Their Application to Palladium-Catalyzed Asymmetric Allylic Alkylation
• Authors of publication: Lamač, Martin; Tauchman, Jiří; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 20
• Pages of publication: 5042
• a: 9.4409 ± 0.0001 Å
• b: 15.8585 ± 0.0002 Å
• c: 28.5158 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4269.34 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No