Information card for entry 4033412

Structure parameters

• Formula: C70 H66 Cu6 N14 O3 S6
• Calculated formula: C70 H66 Cu6 N14 O3 S6
• SMILES: [Cu]12345[Cu]6789[Cu]%101([S]([Cu]1%112[Cu]2%12([Cu]6([S]1c1[n]%12ccc(n1)c1ccccc1)([S]%10c1[n]9ccc(n1)c1ccccc1)[n]1c([S]82)nc(cc1)c1ccccc1)[S]4c1[n]%11ccc(n1)c1ccccc1)c1[n]5ccc(n1)c1ccccc1)[n]1c([S]37)nc(cc1)c1ccccc1.N(C=O)(C)C.N(C=O)(C)C.O(CC)CC
• Title of publication: Switchable Chemoselective Transfer Hydrogenations of Unsaturated Carbonyls Using Copper(I) N-Donor Thiolate Clusters.
• Authors of publication: Zhang, Meng-Juan; Tan, Da-Wei; Li, Hong-Xi; Young, David James; Wang, Hui-Fang; Li, Hai-Yan; Lang, Jian-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1204 - 1215
• a: 12.72 ± 0.003 Å
• b: 21.862 ± 0.004 Å
• c: 13.524 ± 0.003 Å
• α: 90°
• β: 108.38 ± 0.03°
• γ: 90°
• Cell volume: 3569 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0628
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No