Information card for entry 4130361

Structure parameters

• Formula: C37 H44 Cl2 N4 O5 Pd S2
• Calculated formula: C37 H42 Cl2 N4 O5 Pd S2
• Title of publication: Experimental and Computational Assessment of Reactivity and Mechanism in C(sp(3))-N Bond-Forming Reductive Elimination from Palladium(IV).
• Authors of publication: Pendleton, Ian M.; Pérez-Temprano, Mónica H; Sanford, Melanie S.; Zimmerman, Paul M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 18
• Pages of publication: 6049 - 6060
• a: 10.044 ± 0.0002 Å
• b: 12.345 ± 0.0002 Å
• c: 17.7048 ± 0.0012 Å
• α: 90.013 ± 0.006°
• β: 97.735 ± 0.007°
• γ: 113.481 ± 0.008°
• Cell volume: 1991.66 ± 0.19 ų
• Cell temperature: 225 ± 2 K
• Ambient diffraction temperature: 225 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No