Information card for entry 4513870

Structure parameters

• Formula: C22 H23 N3 O4 Pd
• Calculated formula: C22 H23 N3 O4 Pd
• SMILES: [Pd](OC(=O)C)(OC(=O)C)([n]1cccc2C(C)(C)c3cccnc3c12)[n]1ccccc1
• Title of publication: Diazafluorenone-Promoted Oxidation Catalysis: Insights into the Role of Bidentate Ligands in Pd-Catalyzed Aerobic Aza-Wacker Reactions.
• Authors of publication: White, Paul B.; Jaworski, Jonathan N.; Zhu, Geyunjian Harry; Stahl, Shannon S.
• Journal of publication: ACS catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 3340 - 3348
• a: 12.472 ± 0.006 Å
• b: 8.829 ± 0.005 Å
• c: 19.26 ± 0.008 Å
• α: 90°
• β: 90.22 ± 0.03°
• γ: 90°
• Cell volume: 2120.8 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No