Information card for entry 1572662

Structure parameters

• Formula: C77 H61 Cu N2
• Calculated formula: C77 H61 Cu N2
• SMILES: [Cu](C#Cc1ccccc1)=C1N(c2c(cc(cc2C(c2ccccc2)c2ccccc2)C)C(c2ccccc2)c2ccccc2)C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1
• 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: 11.1755 ± 0.0013 Å
• b: 29.096 ± 0.003 Å
• c: 18.61 ± 0.002 Å
• α: 90°
• β: 105.731 ± 0.005°
• γ: 90°
• Cell volume: 5824.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No