Information card for entry 4102782

Structure parameters

• Formula: C88 H64 Cl2 Cu2 P4
• Calculated formula: C88 H64 Cl2 Cu2 P4
• SMILES: c12c(c3ccccc3cc2)c2c([P](c3ccccc3)([Cu]3([P]1(c1ccccc1)c1ccccc1)[Cl][Cu]1([P](c4c(c5ccccc5cc4)c4c([P]1(c1ccccc1)c1ccccc1)ccc1c4cccc1)(c1ccccc1)c1ccccc1)[Cl]3)c1ccccc1)ccc1c2cccc1
• Title of publication: Copper-Catalyzed Enantioselective Propargylic Amination of Propargylic Esters with Amines: Copper-Allenylidene Complexes as Key Intermediates
• Authors of publication: Gaku Hattori; Ken Sakata; Hiroshi Matsuzawa; Yoshiaki Tanabe; Yoshihiro Miyake; Yoshiaki Nishibayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10592 - 10608
• a: 13.8976 ± 0.0004 Å
• b: 13.8976 ± 0.0004 Å
• c: 35.5493 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6866.1 ± 0.4 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No