Information card for entry 7107752

Structure parameters

• Formula: C37 H32 Cl F N3 O P Pd
• Calculated formula: C37 H32 Cl F N3 O P Pd
• SMILES: C1c2n(cc[n+]2Cc2ccc(cc2)F)C(C(=O)Nc2ccccc2)[Pd]1(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.334 ± 0.0004 Å
• b: 10.4256 ± 0.0004 Å
• c: 18.9156 ± 0.0008 Å
• α: 80.502 ± 0.003°
• β: 77.272 ± 0.002°
• γ: 68.741 ± 0.002°
• Cell volume: 1665.96 ± 0.12 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: 0.0888
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No