Information card for entry 4087809

Structure parameters

• Formula: C22 H28 F2 N2 O4 Pd2
• Calculated formula: C22 H28 F2 N2 O4 Pd2
• SMILES: c12ccc(cc1C[N](C)(C)[Pd]12[O]=C(O[Pd]2(c3ccc(cc3C[N]2(C)C)F)[O]=C(O1)C)C)F
• 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: 17.47 ± 0.0004 Å
• b: 7.50467 ± 0.00016 Å
• c: 17.5432 ± 0.0003 Å
• α: 90°
• β: 92.9917 ± 0.0019°
• γ: 90°
• Cell volume: 2296.89 ± 0.08 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No