Information card for entry 4066792

Structure parameters

• Formula: C48 H40 N6 O5 Pd
• Calculated formula: C48 H40 N6 O5 Pd
• SMILES: C1(N(C=CN1Cc1cccc2ccccc12)CC(=O)Nc1ccccc1)=[Pd]1(=C2N(C=CN2Cc2cccc3ccccc23)CC(=O)Nc2ccccc2)[CH]2=[CH]1C(=O)OC2=O
• 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: 13.655 ± 0.001 Å
• b: 18.4052 ± 0.0013 Å
• c: 16.0293 ± 0.0012 Å
• α: 90°
• β: 99.876 ± 0.002°
• γ: 90°
• Cell volume: 3968.8 ± 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: 0.0858
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No