Information card for entry 4130189

Structure parameters

• Formula: C21 H20 Cl6 N2 O9 Pd2
• Calculated formula: C21 H20 Cl6 N2 O9 Pd2
• SMILES: [Pd]123([Pd]([O]=C(O1)C)(OC(=[O]2)C)(OC(=O)C)[n]1cccc2C(=O)c4ccc[n]3c4c12)OC(=O)C.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Structurally Diverse Diazafluorene-Ligated Palladium(II) Complexes and Their Implications for Aerobic Oxidation Reactions.
• Authors of publication: White, Paul B.; Jaworski, Jonathan N.; Fry, Charles G.; Dolinar, Brian S.; Guzei, Ilia A.; Stahl, Shannon S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 14
• Pages of publication: 4869 - 4880
• a: 19.6236 ± 0.0014 Å
• b: 14.018 ± 0.002 Å
• c: 22.9158 ± 0.0018 Å
• α: 90°
• β: 111.508 ± 0.005°
• γ: 90°
• Cell volume: 5864.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.026
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No