Information card for entry 4082395

Structure parameters

• Formula: C53 H73 Br2 Cl3 N4 O4 Pd
• Calculated formula: C53 H73 Br2 Cl3 N4 O4 Pd
• SMILES: [Pd]1(Br)(Br)=C2N(Cc3c(c(cc(c3)C(C)(C)C)C(C)(C)C)OC)c3ccccc3N2[C@@H]2CCCC[C@H]2N2C=1N(c1c2cccc1)Cc1cc(cc(c1OC)C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl.O.O
• Title of publication: Chiral 1,2-Cyclohexane-Bridged Bis-NHC Palladium Catalysts for Asymmetric Suzuki‒Miyaura Coupling: Synthesis, Characterization, and Steric Effects on Enantiocontrol
• Authors of publication: Li, Yinle; Tang, Junkai; Gu, Jun; Wang, Quanrui; Sun, Peipei; Zhang, Dao
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 876
• a: 9.141 ± 0.003 Å
• b: 10.484 ± 0.004 Å
• c: 15.961 ± 0.006 Å
• α: 91.789 ± 0.005°
• β: 104.749 ± 0.004°
• γ: 96.057 ± 0.004°
• Cell volume: 1468.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No