Information card for entry 1560763

Structure parameters

• Common name: MA34
• Formula: C37 H34 F6 N2 O7 Pd2
• Calculated formula: C37 H34 F6 N2 O7 Pd2
• SMILES: C1(C(F)(F)F)=[O][Pd]2([O]=C(Nc3c(C)cccc23)c2c(cccc2)C)OC(C(F)(F)F)=[O][Pd]2([O]=C(Nc3c(cccc23)C)c2c(cccc2)C)O1.C(=O)(C)C
• 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: 37.337 ± 0.011 Å
• b: 13.419 ± 0.004 Å
• c: 15.197 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7614 ± 4 ų
• Cell temperature: 299 ± 0.1 K
• Ambient diffraction temperature: 299 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No