Information card for entry 4102831

Structure parameters

• Formula: C51 H62 Cl3 N O P2 Pd
• Calculated formula: C51 H62 Cl3 N O P2 Pd
• SMILES: [Pd]1(Cl)([P](C2CCCCC2)(c2c(c3ccccc3cc2)c2c3ccccc3ccc2[N]1(C)C)C1CCCCC1)c1c(P(=O)(C(C)C)C(C)C)ccc2ccccc12.ClCCl
• Title of publication: Enantioselective Synthesis of Axially Chiral Biaryls by the Pd-Catalyzed Suzuki-Miyaura Reaction: Substrate Scope and Quantum Mechanical Investigations
• Authors of publication: Xiaoqiang Shen; Gavin O. Jones; Donald A. Watson; Brijesh Bhayana; Stephen L. Buchwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11278 - 11287
• a: 9.4996 ± 0.0007 Å
• b: 20.2853 ± 0.0015 Å
• c: 12.898 ± 0.001 Å
• α: 90°
• β: 109.21 ± 0.001°
• γ: 90°
• Cell volume: 2347.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.509
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No