Information card for entry 4066793

Structure parameters

• Formula: C44 H44 N6 O6 Pd
• Calculated formula: C44 H44 N6 O6 Pd
• SMILES: C1(N(C=CN1Cc1ccccc1)CC(=O)Nc1ccccc1)=[Pd]1(=C2N(C=CN2CC(=O)Nc2ccccc2)Cc2ccccc2)[CH]2C(=O)OC(=O)[CH]1=2.C1COCC1
• Title of publication: Efficient Heck Reactions Catalyzed by Palladium(0) and -(II) Complexes Bearing N-Heterocyclic Carbene and Amide Functionalities
• Authors of publication: Lee, Jhen-Yi; Cheng, Pi-Yun; Tsai, Yi-Hua; Lin, Guan-Ru; Liu, Shih-Pu; Sie, Ming-Han; Lee, Hon Man
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3901
• a: 30.87 ± 0.004 Å
• b: 9.9302 ± 0.0012 Å
• c: 27.134 ± 0.003 Å
• α: 90°
• β: 94.039 ± 0.006°
• γ: 90°
• Cell volume: 8297.1 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.181
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No