Information card for entry 4034059

Structure parameters

• Formula: C48 H34 Cu N4 O4 S4
• Calculated formula: C48 H34 Cu N4 O4 S4
• SMILES: S(c1ccccc1)c1c(C(=O)N2[Cu]3(N(c4ccccn4=[O]3)C(=O)c3c(cccc3Sc3ccccc3)Sc3ccccc3)[O]=n3ccccc23)c(ccc1)Sc1ccccc1
• 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: 7.847 ± 0.002 Å
• b: 10.175 ± 0.002 Å
• c: 15.325 ± 0.004 Å
• α: 108.76 ± 0.02°
• β: 96.67 ± 0.02°
• γ: 96.47 ± 0.02°
• Cell volume: 1136 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1521
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No