Information card for entry 4066794

Structure parameters

• Formula: C44 H36 N6 O2 Pd
• Calculated formula: C44 H36 N6 O2 Pd
• SMILES: C12N(C=CN1Cc1cccc3c1cccc3)CC(=O)N(c1ccccc1)[Pd]1=2=C2N(C=CN2CC(=O)N1c1ccccc1)Cc1cccc2c1cccc2
• 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: 11.4007 ± 0.0019 Å
• b: 16.954 ± 0.003 Å
• c: 9.7297 ± 0.0015 Å
• α: 90°
• β: 109.09 ± 0.004°
• γ: 90°
• Cell volume: 1777.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.2373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No