Information card for entry 4089118

Structure parameters

• Formula: C50 H62 Cl3 N3 Pd
• Calculated formula: C50 H62 Cl3 N3 Pd
• SMILES: [Pd](=c1n(c2c(C(C)C)cccc2C(C)C)c2c3cccc4[C@H]([C@@H](C=C(c2n1c1c(cccc1C(C)C)C(C)C)c34)C(C)(C)C)C(C)(C)C)(Cl)(Cl)[n]1cc(Cl)ccc1.[Pd](=c1n(c2c(C(C)C)cccc2C(C)C)c2c3cccc4[C@@H]([C@H](C=C(c2n1c1c(cccc1C(C)C)C(C)C)c34)C(C)(C)C)C(C)(C)C)(Cl)(Cl)[n]1cc(Cl)ccc1
• 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: 10.5167 ± 0.0003 Å
• b: 22.5311 ± 0.0005 Å
• c: 20.9505 ± 0.0005 Å
• α: 90°
• β: 103.412 ± 0.002°
• γ: 90°
• Cell volume: 4828.9 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2658
• Weighted residual factors for all reflections included in the refinement: 0.2863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No