Information card for entry 4130191

Structure parameters

• Formula: C28 H20 Cl6 N4 O6 Pd
• Calculated formula: C28 H20 Cl6 N4 O6 Pd
• SMILES: ClC(Cl)Cl.[Pd]([n]1cccc2C(=O)c3cccnc3c12)([n]1cccc2C(=O)c3cccnc3c12)(OC(=O)C)OC(=O)C.C(Cl)(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: 5.9835 ± 0.0005 Å
• b: 10.44 ± 0.0009 Å
• c: 12.697 ± 0.002 Å
• α: 73.333 ± 0.005°
• β: 88.112 ± 0.007°
• γ: 88.791 ± 0.006°
• Cell volume: 759.36 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No