Information card for entry 4087808

Structure parameters

• Formula: C22 H26 F4 N2 O4 Pd2
• Calculated formula: C22 H26 F4 N2 O4 Pd2
• SMILES: c12c(cc(cc1C[N](C)([Pd]12[O]=C(O[Pd]2(c3c(cc(cc3C[N]2(C)C)F)F)[O]=C(O1)C)C)C)F)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: 10.9551 ± 0.0004 Å
• b: 8.3786 ± 0.0006 Å
• c: 12.6805 ± 0.0004 Å
• α: 90°
• β: 95.351 ± 0.003°
• γ: 90°
• Cell volume: 1158.85 ± 0.1 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No