Information card for entry 4123829

Structure parameters

• Common name: AMS2033
• Chemical name: AMS2033
• Formula: C61 H77 Cu2 D6 F3 N4 O3 S
• Calculated formula: C61 H77 Cu2 D6 F3 N4 O3 S
• SMILES: C1(=[Cu]2[Cu](=C3N(CCN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)[H]2)N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1([2H])c([2H])c([2H])c([2H])c([2H])c1[2H].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Mechanism of Copper-Catalyzed Hydroalkylation of Alkynes: An Unexpected Role of Dinuclear Copper Complexes.
• Authors of publication: Suess, Alison M.; Uehling, Mycah R.; Kaminsky, Werner; Lalic, Gojko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 24
• Pages of publication: 7747 - 7753
• a: 10.6155 ± 0.0016 Å
• b: 16.2 ± 0.0019 Å
• c: 18.744 ± 0.003 Å
• α: 77.434 ± 0.009°
• β: 78.685 ± 0.01°
• γ: 76.387 ± 0.009°
• Cell volume: 3021.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2103
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No