Information card for entry 4518623

Structure parameters

• Formula: C44 H40 O5 P2 Pd
• Calculated formula: C44 H40 O5 P2 Pd
• SMILES: [Pd]12([P](c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)(c1ccccc1)c1ccccc1)[CH]1=[CH]2C(=O)OC1=O.O(CC)CC
• 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: 11.0488 ± 0.0007 Å
• b: 12.4133 ± 0.0008 Å
• c: 15.6581 ± 0.001 Å
• α: 99.623 ± 0.002°
• β: 106.45 ± 0.002°
• γ: 105.981 ± 0.002°
• Cell volume: 1908.8 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No