Information card for entry 4033414

Structure parameters

• Formula: C96 H66 Cu6 N12 S6
• Calculated formula: C96 H66 Cu6 N12 S6
• 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: 11.498 ± 0.002 Å
• b: 16.85 ± 0.003 Å
• c: 22.074 ± 0.004 Å
• α: 90°
• β: 99.51 ± 0.03°
• γ: 90°
• Cell volume: 4217.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1049
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No