Information card for entry 4117403

Structure parameters

• Formula: C49 H76 F3 N8 O4.5 Pd2 S
• Calculated formula: C49 H76 F3 N8 O4.5 Pd2 S
• SMILES: [Pd]1([OH][Pd]2([n]3c4cccc3CN(Cc3[n]2c(ccc3)CN(C4)C(C)(C)C)C(C)(C)C)C)([n]2c3cccc2CN(Cc2[n]1c(ccc2)CN(C3)C(C)(C)C)C(C)(C)C)C.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC
• Title of publication: The Aerobic Oxidation of a Pd(II) Dimethyl Complex Leads to Selective Ethane Elimination from a Pd(III) Intermediate
• Authors of publication: Julia R. Khusnutdinova; Nigam P. Rath; Liviu M. Mirica
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2414 - 2422
• a: 13.8045 ± 0.0011 Å
• b: 17.783 ± 0.0016 Å
• c: 23.373 ± 0.002 Å
• α: 93.749 ± 0.005°
• β: 93.389 ± 0.005°
• γ: 110.812 ± 0.004°
• Cell volume: 5331 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1226
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No