Information card for entry 4518625

Structure parameters

• Formula: C38 H30 Fe O3 P2 Pd
• Calculated formula: C38 H30 Fe O3 P2 Pd
• SMILES: [Pd]12([P](c3ccccc3)([c]34[cH]5[Fe]6789%10%113([cH]3[c]8([cH]7[cH]6[cH]93)[P]1(c1ccccc1)c1ccccc1)[cH]4[cH]%10[cH]5%11)c1ccccc1)[CH]1C(=O)OC(=O)[CH]2=1
• Title of publication: DMPDAB‒Pd‒MAH: A Versatile Pd(0) Source for Precatalyst Formation, Reaction Screening, and Preparative-Scale Synthesis
• Authors of publication: Huang, Jingjun; Isaac, Matthew; Watt, Ryan; Becica, Joseph; Dennis, Emma; Saidaminov, Makhsud I.; Sabbers, William A.; Leitch, David C.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 5636 - 5646
• a: 26.339 ± 0.012 Å
• b: 8.38 ± 0.004 Å
• c: 17.649 ± 0.009 Å
• α: 90°
• β: 124.36 ± 0.02°
• γ: 90°
• Cell volume: 3216 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1594
• Residual factor for significantly intense reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.271
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No