Information card for entry 1555036

Structure parameters

• Formula: C84 H65 Cl2 N3 O2 Pd
• Calculated formula: C84 H65 Cl2 N3 O2 Pd
• SMILES: C1(N(c2c3cccc4c3c(c2N1c1c(cc(OC)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)ccc4)c1c(cc(OC)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)=[Pd]([n]1ccccc1)(Cl)Cl
• Title of publication: Rigid hindered N-heterocyclic carbene palladium precatalysts: synthesis, characterization and catalytic amination
• Authors of publication: Zhang, Fei-Yi; Lan, Xiao-Bing; Xu, Chang; Yao, Hua-Gang; Li, Tian; Liu, Feng-Shou
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3292
• a: 17.6466 ± 0.0004 Å
• b: 20.7167 ± 0.0005 Å
• c: 20.3473 ± 0.0008 Å
• α: 90°
• β: 95.896 ± 0.003°
• γ: 90°
• Cell volume: 7399.2 ± 0.4 ų
• Cell temperature: 281.05 ± 0.1 K
• Ambient diffraction temperature: 281.05 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No