Information card for entry 4349689

Structure parameters

• Formula: C34 H40 Cl Fe P Pd
• Calculated formula: C34 H40 Cl Fe P Pd
• SMILES: [Pd]12([P]34([Fe]56789%10%11%12([c]%133[cH]5[cH]6[cH]7[cH]8%13)[cH]34[cH]9[cH]%10[cH]%11[cH]%123)c3ccccc3c3c(cc(cc3C(C)C)C(C)C)C(C)C)(Cl)C[CH]1=[CH2]2
• Title of publication: Palladium complexes of ferrocene-based phosphine ligands as redox-switchable catalysts in Buchwald‒Hartwig cross-coupling reactions
• Authors of publication: Feyrer, Alexander; Breher, Frank
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1125
• a: 13.449 ± 0.003 Å
• b: 14.178 ± 0.003 Å
• c: 16.696 ± 0.003 Å
• α: 90°
• β: 111.35 ± 0.03°
• γ: 90°
• Cell volume: 2965.1 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No