Information card for entry 4130359

Structure parameters

• Formula: C21 H23 N3 O2 Pd S
• Calculated formula: C21 H23 N3 O2 Pd S
• SMILES: S(=O)(=O)(N1[Pd]2([n]3c(c4[n]2cccc4)cccc3)c2ccccc2C(C1)(C)C)C
• 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: 7.6143 ± 0.0001 Å
• b: 8.1214 ± 0.0001 Å
• c: 16.8301 ± 0.0012 Å
• α: 94.216 ± 0.007°
• β: 91.512 ± 0.006°
• γ: 100.255 ± 0.007°
• Cell volume: 1020.53 ± 0.08 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 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: 0.0322
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No