Information card for entry 4021966

Structure parameters

• Formula: C37 H38 Cl N2 P Pd
• Calculated formula: C37 H38 Cl N2 P Pd
• SMILES: [C@@H]1(c2c(cccc2)[Pd](Cl)([N]1(C)C)[P](c1c(c(ccc1)C)N1c2ccccc2CC1)(c1ccccc1)c1ccccc1)C
• Title of publication: Synthesis and Optical Resolution of Aminophosphines with Axially Chiral C(aryl)-N(amine) Bonds for Use as Ligands in Asymmetric Catalysis
• Authors of publication: Takashi Mino; Youichi Tanaka; Youtaro Hattori; Toshihiro Yabusaki; Hiroaki Saotome; Masami Sakamoto; Tsutomu Fujita
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7346 - 7353
• a: 38.3957 ± 0.0012 Å
• b: 9.6498 ± 0.0003 Å
• c: 9.6342 ± 0.0003 Å
• α: 90°
• β: 101.35°
• γ: 90°
• Cell volume: 3499.74 ± 0.19 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.705
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No