Information card for entry 4068936

Structure parameters

• Formula: C52 H68 Cl2 N4 O7 Pd
• Calculated formula: C52 H68 Cl2 N4 O7 Pd
• SMILES: [Pd]1(Cl)(Cl)=C2N(c3c(cccc3C(C)C)C(C)C)C=CN2CCOc2ccccc2OCCOCCOCCOc2ccccc2OCCN2C=1N(C=C2)c1c(cccc1C(C)C)C(C)C.O
• 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: 11.831 ± 0.003 Å
• b: 13.697 ± 0.004 Å
• c: 18.135 ± 0.004 Å
• α: 76.52 ± 0.02°
• β: 72.01 ± 0.02°
• γ: 81.22 ± 0.03°
• Cell volume: 2707.7 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1398
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No