Information card for entry 1560759

Structure parameters

• Common name: AR89
• Formula: C26 H24 F6 N2 O6 Pd2
• Calculated formula: C26 H24 F6 N2 O6 Pd2
• SMILES: C1(C(F)(F)F)=[O][Pd]2(c3cccc4CCC[N](=C(C)O2)c34)OC(C(F)(F)F)=[O][Pd]2(c3cccc4CCC[N](=C(C)O2)c34)O1
• Title of publication: The ortho effect in directed C‒H activation
• Authors of publication: Tóth, Balázs L.; Monory, Anna; Egyed, Orsolya; Domján, Attila; Bényei, Attila; Szathury, Bálint; Novák, Zoltán; Stirling, András
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 5152 - 5163
• a: 17.9432 ± 0.0006 Å
• b: 15.8649 ± 0.0005 Å
• c: 21.6563 ± 0.0007 Å
• α: 90°
• β: 114.273 ± 0.001°
• γ: 90°
• Cell volume: 5619.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No