Information card for entry 4349688

Structure parameters

• Formula: C39 H40 Fe N O4 P Pd S
• Calculated formula: C39 H40 Fe N O4 P Pd S
• SMILES: [Pd]1([P](c2ccccc2)([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]37)[cH]2[cH]6[cH]8[cH]9[cH]%102)c2ccccc2)([NH2]c2c(c3c1cccc3)cccc2)OS(=O)(=O)C.O1CCCC1
• 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: 22.814 ± 0.005 Å
• b: 10.271 ± 0.002 Å
• c: 14.863 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3482.7 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No