Information card for entry 1560762

Structure parameters

• Common name: MA7
• Formula: C34 H26 F6 N2 O8 Pd2
• Calculated formula: C34 H26 F6 N2 O8 Pd2
• SMILES: CN1c2cc(ccc2[Pd]23([O]=C1c1ccccc1)[O]=C(C(F)(F)F)O[Pd]13(c3c(cc(cc3)OC)N(C)C(c3ccccc3)=[O]1)[O]=C(C(F)(F)F)O2)OC
• 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: 32.598 ± 0.004 Å
• b: 12.5843 ± 0.0011 Å
• c: 22.685 ± 0.003 Å
• α: 90°
• β: 128.447 ± 0.003°
• γ: 90°
• Cell volume: 7288.2 ± 1.5 ų
• Cell temperature: 295 ± 0.1 K
• Ambient diffraction temperature: 295 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No