Information card for entry 4518622

Structure parameters

• Formula: C22 H22 N2 O3 Pd
• Calculated formula: C22 H22 N2 O3 Pd
• SMILES: [Pd]12([N](=CC=[N]1c1c(C)cccc1C)c1c(cccc1C)C)[CH]1=[CH]2C(=O)OC1=O
• 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: 9.1137 ± 0.0009 Å
• b: 10.222 ± 0.001 Å
• c: 12.2985 ± 0.0012 Å
• α: 70.989 ± 0.002°
• β: 70.567 ± 0.002°
• γ: 71.163 ± 0.002°
• Cell volume: 991.53 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.96 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: 0.0171
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No