Information card for entry 4034058

Structure parameters

• Formula: C36 H26 Cu N4 O4 S2
• Calculated formula: C36 H26 Cu N4 O4 S2
• SMILES: [Cu]12(N(c3n(=[O]1)cccc3)C(=O)c1ccccc1Sc1ccccc1)[O]=n1ccccc1N2C(=O)c1ccccc1Sc1ccccc1
• Title of publication: Brønsted Base-Switched Selective Mono- and Dithiolation of Benzamides via Copper Catalysis.
• Authors of publication: Jiang, Yi; Feng, Yi-Yue; Zou, Jiao-Xia; Lei, Shuai; Hu, Xiao-Ling; Yin, Gao-Feng; Tan, Wen; Wang, Zhen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10490 - 10500
• a: 7.7056 ± 0.0003 Å
• b: 19.3654 ± 0.0009 Å
• c: 10.8728 ± 0.0005 Å
• α: 90°
• β: 107.45 ± 0.002°
• γ: 90°
• Cell volume: 1547.79 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No