Information card for entry 4087804

Structure parameters

• Formula: C22 H28 F2 N2 O4 Pd2
• Calculated formula: C22 H28 F2 N2 O4 Pd2
• SMILES: [Pd]123([Pd]4([O]=C(O1)C)(OC(=[O]2)C)[N](C)(Cc1c(cccc41)F)C)[N](C)(C)Cc1c(F)cccc31
• Title of publication: The Role of Fluorine Substituents in the Regioselectivity of Intramolecular C‒H Bond Functionalization of Benzylamines at Palladium(II)
• Authors of publication: Milani, Jessica; Pridmore, Natalie E.; Whitwood, Adrian C.; Fairlamb, Ian J. S.; Perutz, Robin N.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4376
• a: 8.34276 ± 0.00013 Å
• b: 14.9448 ± 0.0002 Å
• c: 9.77429 ± 0.00016 Å
• α: 90°
• β: 106.005 ± 0.0017°
• γ: 90°
• Cell volume: 1171.43 ± 0.03 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No