Information card for entry 1554362

Structure parameters

• Formula: C28 H31 Cl N2 O Pd
• Calculated formula: C28 H31 Cl N2 O Pd
• SMILES: COc1ccc2c(c1)c1ccc3CCCC4c3[n]1[Pd]2([N]=4c1c(cccc1C(C)C)C(C)C)Cl
• 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: 10.0241 ± 0.0006 Å
• b: 11.2921 ± 0.0007 Å
• c: 11.727 ± 0.0007 Å
• α: 92.4 ± 0.002°
• β: 105.358 ± 0.001°
• γ: 106.802 ± 0.001°
• Cell volume: 1215.24 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0232
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No