Information card for entry 1560761

Structure parameters

• Common name: MA3
• Formula: C33 H26 F6 N2 O7 Pd2
• Calculated formula: C33 H26 F6 N2 O7 Pd2
• SMILES: C1(C(F)(F)F)=[O][Pd]23(c4c(cccc4)NC(c4ccccc4)=[O]2)OC(C(F)(F)F)=[O][Pd]23(c3c(cccc3)NC(c3ccccc3)=[O]2)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: 19.2535 ± 0.0007 Å
• b: 8.0799 ± 0.0004 Å
• c: 21.9245 ± 0.001 Å
• α: 90°
• β: 93.765 ± 0.002°
• γ: 90°
• Cell volume: 3403.4 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No