Information card for entry 1572670

Structure parameters

• Formula: C75 H59 Cu N2 S
• Calculated formula: C75 H59 Cu N2 S
• SMILES: [Cu](C#Cc1sccc1)=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: 11.1621 ± 0.0006 Å
• b: 28.8506 ± 0.0019 Å
• c: 18.6601 ± 0.0012 Å
• α: 90°
• β: 105.503 ± 0.002°
• γ: 90°
• Cell volume: 5790.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No