Information card for entry 4087812

Structure parameters

• Formula: C18 H22 Cl2 F2 N2 Pd2
• Calculated formula: C18 H22 Cl2 F2 N2 Pd2
• SMILES: c12cccc(c2C[N](C)(C)[Pd]21[Cl][Pd]1(c3cccc(c3C[N]1(C)C)F)[Cl]2)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: 7.5434 ± 0.0004 Å
• b: 16.2089 ± 0.0005 Å
• c: 8.2984 ± 0.0003 Å
• α: 90°
• β: 106.421 ± 0.004°
• γ: 90°
• Cell volume: 973.26 ± 0.07 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: 0.0505
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No