Information card for entry 1572664

Structure parameters

• Formula: C87 H79 Cl2 Cu N2 O3
• Calculated formula: C87 H79 Cl2 Cu N2 O3
• Title of publication: Direct Observation of β-Alkynyl Eliminations from Unstrained Propargylic Alkoxide Cu(I) Complexes by C-C Bond Cleavage
• Authors of publication: Tran, Ba; Fuller III, Jack; Erickson, Jeremy D.; Ginovska, Bojana; Raugei, Simone
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 14.389 ± 0.006 Å
• b: 19.498 ± 0.009 Å
• c: 25.095 ± 0.011 Å
• α: 88.045 ± 0.01°
• β: 89.523 ± 0.012°
• γ: 84.392 ± 0.012°
• Cell volume: 7003 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No