Information card for entry 4087802

Structure parameters

• Formula: C22 H30 N2 O4 Pd2
• Calculated formula: C22 H30 N2 O4 Pd2
• SMILES: c12ccccc1C[N](C)(C)[Pd]12[O]=C(C)O[Pd]2(c3ccccc3C[N]2(C)C)[O]=C(C)O1
• 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: 9.31342 ± 0.00013 Å
• b: 20.6214 ± 0.0002 Å
• c: 13.0284 ± 0.00018 Å
• α: 90°
• β: 110.859 ± 0.0016°
• γ: 90°
• Cell volume: 2338.18 ± 0.06 ų
• Cell temperature: 109.95 ± 0.1 K
• Ambient diffraction temperature: 109.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No