Information card for entry 4102781

Structure parameters

• Formula: C76 H60 Cl6 Cu2 O4 P4
• Calculated formula: C76 H60 Cl6 Cu2 O4 P4
• SMILES: [Cu]12([Cl][Cu]3([Cl]1)[P](c1c(c(OC)c(Cl)cc1)c1c([P]3(c3ccccc3)c3ccccc3)ccc(Cl)c1OC)(c1ccccc1)c1ccccc1)[P](c1c(c(OC)c(Cl)cc1)c1c([P]2(c2ccccc2)c2ccccc2)ccc(Cl)c1OC)(c1ccccc1)c1ccccc1
• 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: 11.3495 ± 0.0005 Å
• b: 11.5304 ± 0.0004 Å
• c: 13.7315 ± 0.0006 Å
• α: 93.9917 ± 0.0013°
• β: 91.1022 ± 0.0015°
• γ: 103.075 ± 0.0013°
• Cell volume: 1745 ± 0.12 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections included in the refinement: 0.0706
• 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