Information card for entry 4087807

Structure parameters

• Formula: C18 H24 Cl4 F4 N2 Pd
• Calculated formula: C18 H24 Cl4 F4 N2 Pd
• SMILES: C[NH+](C)Cc1cc(ccc1F)F.Cl[Pd](Cl)([Cl-])[Cl-].C[NH+](C)Cc1cc(ccc1F)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: 7.6283 ± 0.0008 Å
• b: 8.0141 ± 0.0006 Å
• c: 10.8354 ± 0.001 Å
• α: 88.359 ± 0.007°
• β: 83.544 ± 0.009°
• γ: 62.039 ± 0.01°
• Cell volume: 581.16 ± 0.11 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No