Information card for entry 4089117

Structure parameters

• Formula: C50 H63 Cl2 N3 Pd
• Calculated formula: C50 H63 Cl2 N3 Pd
• SMILES: [Pd](=C1N(c2c(C(C)C)cccc2C(C)C)C2=C(N1c1c(C(C)C)cccc1C(C)C)c1c3C2=C[C@H](C(C)(C)C)[C@@H](C(C)(C)C)c3ccc1)(Cl)(Cl)[n]1ccccc1.[Pd](=C1N(c2c(C(C)C)cccc2C(C)C)C2=C(N1c1c(C(C)C)cccc1C(C)C)c1c3C2=C[C@@H](C(C)(C)C)[C@H](C(C)(C)C)c3ccc1)(Cl)(Cl)[n]1ccccc1
• Title of publication: Pd-PEPPSI Complexes Bearing Bulky [(1,2-Di-(tert-butyl)acenaphthyl] (DtBu-An) on N-Heterocarbene Backbones: Highly Efficient for Suzuki‒Miyaura Cross-Coupling under Aerobic Conditions
• Authors of publication: Lan, Xiao-Bing; Chen, Fu-Min; Ma, Bei-Bei; Shen, Dong-Sheng; Liu, Feng-Shou
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 22
• Pages of publication: 3852
• a: 10.2847 ± 0.0003 Å
• b: 20.8622 ± 0.0004 Å
• c: 22.4773 ± 0.0005 Å
• α: 91.1375 ± 0.0017°
• β: 90.0769 ± 0.0019°
• γ: 103.654 ± 0.0019°
• Cell volume: 4685.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2353
• Weighted residual factors for all reflections included in the refinement: 0.2713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No