Information card for entry 1572671

Structure parameters

• Formula: C93.21 H73.75 Cl2 Cu F2 N2 O
• Calculated formula: C93.209 H73.746 Cl2 Cu F2 N2 O
• 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 L.; Fuller, 3rd, Jack T; Erickson, Jeremy D.; Ginovska, Bojana; Raugei, Simone
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 42
• Pages of publication: 17481 - 17489
• a: 13.262 ± 0.0008 Å
• b: 13.3089 ± 0.0008 Å
• c: 23.2168 ± 0.0014 Å
• α: 86.485 ± 0.002°
• β: 83.009 ± 0.002°
• γ: 63.633 ± 0.002°
• Cell volume: 3644.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No