Information card for entry 4087805

Structure parameters

• Formula: C18 H20 Cl2 F4 N2 Pd2
• Calculated formula: C18 H20 Cl2 F4 N2 Pd2
• SMILES: c12cc(c(cc1C[N](C)(C)[Pd]12[Cl][Pd]2(c3cc(c(cc3C[N]2(C)C)F)F)[Cl]1)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: 7.3719 ± 0.0012 Å
• b: 8.4847 ± 0.0012 Å
• c: 9.1417 ± 0.0013 Å
• α: 81.053 ± 0.012°
• β: 66.775 ± 0.015°
• γ: 73.087 ± 0.013°
• Cell volume: 502.19 ± 0.14 ų
• Cell temperature: 110 ± 0.14 K
• Ambient diffraction temperature: 110 ± 0.14 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: 0.0422
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No