Information card for entry 7107753

Structure parameters

• Formula: C42 H44 Cl F N4 O2.5 P Pd
• Calculated formula: C42 H44 Cl F N4 O2.5 P Pd
• SMILES: C1(=O)C(n3c(C)[n+](cc3)Cc3ccc(cc3)F)[Pd](Cl)(N1c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.CN(C)C=O.C(C)OCC
• 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: 14.5982 ± 0.0011 Å
• b: 16.6492 ± 0.0013 Å
• c: 17.5208 ± 0.0015 Å
• α: 81.635 ± 0.006°
• β: 70.792 ± 0.005°
• γ: 82.732 ± 0.004°
• Cell volume: 3964.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1504
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No