Information card for entry 4068935

Structure parameters

• Formula: C47 H56 Cl4 N4 O6 Pd
• Calculated formula: C47 H56 Cl4 N4 O6 Pd
• SMILES: [Pd]1(Cl)(Cl)=C2N(C=CN2CCOc2ccccc2OCCOCCOCCOc2ccccc2OCCN2C=1N(C=C2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl
• Title of publication: Palladium(II)−N-Heterocyclic Carbene Metallacrown Ether Complexes: Synthesis, Structure, and Catalytic Activity in the Suzuki−Miyaura Reaction
• Authors of publication: Zhang, Xiaoqin; Qiu, Yuping; Rao, Bin; Luo, Meiming
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 10
• Pages of publication: 3093
• a: 12.849 ± 0.003 Å
• b: 14.526 ± 0.004 Å
• c: 14.563 ± 0.004 Å
• α: 63.76 ± 0.04°
• β: 81.41 ± 0.03°
• γ: 89.16 ± 0.03°
• Cell volume: 2406.6 ± 1.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No