Information card for entry 4105801

Structure parameters

• Formula: C28 H42 F2 N O3 P2 Pd
• Calculated formula: C28 H42 F2 N O3 P2 Pd
• SMILES: [Pd]12([P](c3cc(F)ccc3N2c2ccc(F)cc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[O]=O.O1CCCC1
• Title of publication: Reactivity of a Pd(I)-Pd(I) Dimer with O2: Monohapto Pd Superoxide and Dipalladium Peroxide in Equilibrium
• Authors of publication: Rafael Huacuja; Daniel J. Graham; Claudia M. Fafard; Chun-Hsing Chen; Bruce M. Foxman; David E. Herbert; Glen Alliger; Christine M. Thomas; Oleg V. Ozerov
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3820 - 3823
• a: 17.9685 ± 0.0004 Å
• b: 11.7323 ± 0.0003 Å
• c: 14.7031 ± 0.0003 Å
• α: 90°
• β: 106.506 ± 0.001°
• γ: 90°
• Cell volume: 2971.85 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for all reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No