Information card for entry 1560760

Structure parameters

• Common name: MA28
• Formula: C35 H30 F6 N2 O7 Pd2
• Calculated formula: C35 H30 F6 N2 O7 Pd2
• SMILES: C1(Nc2c(cccc2[Pd]2([O]=1)[O]=C(O[Pd]1(c3c(NC(c4ccccc4)=[O]1)c(ccc3)C)[O]=C(C(F)(F)F)O2)C(F)(F)F)C)c1ccccc1.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: 37.712 ± 0.006 Å
• b: 13.024 ± 0.002 Å
• c: 15.254 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7492 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1065
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No