Information card for entry 7107751

Structure parameters

• Formula: C25 H24 Cl3 F N4 O Pd
• Calculated formula: C25 H24 Cl3 F N4 O Pd
• SMILES: c1cccc[n]1[Pd]1(Cc2n(cc[n+]2Cc2ccc(cc2)F)C1C(=O)Nc1ccccc1)Cl.C(Cl)Cl
• Title of publication: Formation of CC-type palladacycles with assistance from an apparently innocent NH(CO) functional group
• Authors of publication: Jhen-Yi Lee; Yao-Huei Huang; Shu-Ya Liu; Shun-Chu Cheng; Yang-Ming Jhou; Jenn-Huei Lii; Hon Man Lee
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5632
• a: 9.5854 ± 0.0005 Å
• b: 10.369 ± 0.0006 Å
• c: 14.3676 ± 0.0007 Å
• α: 83.969 ± 0.002°
• β: 71.762 ± 0.002°
• γ: 72.577 ± 0.002°
• Cell volume: 1293.95 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No