Information card for entry 4087813

Structure parameters

• Formula: C18 H22 Cl2 F4 N2 Pd
• Calculated formula: C18 H22 Cl2 F4 N2 Pd
• SMILES: C[N](C)(Cc1c(ccc(c1)F)F)[Pd](Cl)([N](C)(C)Cc1c(ccc(c1)F)F)Cl
• 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: 8.826 ± 0.0002 Å
• b: 11.8134 ± 0.0002 Å
• c: 10.03 ± 0.0002 Å
• α: 90°
• β: 108.378 ± 0.003°
• γ: 90°
• Cell volume: 992.44 ± 0.04 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No