Information card for entry 4087806

Structure parameters

• Formula: C18 H20 Cl2 F4 N2 Pd2
• Calculated formula: C18 H20 Cl2 F4 N2 Pd2
• SMILES: c12c(ccc(c1C[N](C)([Pd]12[Cl][Pd]2(c3c(ccc(c3C[N]2(C)C)F)F)[Cl]1)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: 5.67526 ± 0.00012 Å
• b: 26.565 ± 0.0006 Å
• c: 6.85327 ± 0.00014 Å
• α: 90°
• β: 94.9534 ± 0.0019°
• γ: 90°
• Cell volume: 1029.36 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.352
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No