Information card for entry 1554363

Structure parameters

• Formula: C28 H28 Cl F3 N2 Pd
• Calculated formula: C28 H28 Cl F3 N2 Pd
• SMILES: c12ccc(cc1c1ccc3CCCC4=[N]([Pd]2(Cl)[n]1c34)c1c(cccc1C(C)C)C(C)C)C(F)(F)F
• Title of publication: Unsymmetrical CNN-palladacycles with geometry-constrained iminopyridyl ligands: an efficient precatalyst in Suzuki coupling for accessing 1,1-diarylalkanes from secondary benzylic bromides
• Authors of publication: Jin, Liqun; Wei, Wei; Sun, Nan; Hu, Baoxiang; Shen, Zhenlu; Hu, Xinquan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 2484
• a: 18.6245 ± 0.0007 Å
• b: 13.7023 ± 0.0006 Å
• c: 22.6048 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5768.7 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No