Information card for entry 4132484

Structure parameters

• Formula: C120 H180 Au16 S12
• Calculated formula: C120 H180 Au16 S12
• SMILES: [Au]123[Au]45([Au]6789%10%11[Au]%12%13([Au]%14%15%16%1719[Au]19%1846[Au]46%19%20%21%14[Au]%14%22%2389([Au]71([S]%23C17CC8CC(C1)CC(C7)C8)[S]5C15CC7CC(C1)CC(C5)C7)[Au]1([Au]%10%12%16%20%22([Au]56%14([Au]([S]5C56CC7CC(C5)CC(C6)C7)[S]1C15CC6CC(C1)CC(C5)C6)[Au]1%21([Au]%154([S]1C14CC5CC(C1)CC(C4)C5)[S]%17C14CC5CC(C1)CC(C4)C5)[S]([Au]%19[S]%18C14CC5CC(C1)CC(C4)C5)C14CC5CC(C1)CC(C4)C5)[S]%13C14CC5CC(C1)CC(C4)C5)[S]%11C14CC5CC(C4)CC(C1)C5)[S]2C12CC4CC(C1)CC(C2)C4)[S]3C12CC3CC(C2)CC(C1)C3
• Title of publication: Total Structure Determination of Au₁₆(S-Adm)₁₂ and Cd₁Au₁₄(S tBu)₁₂ and Implications for the Structure of Au₁₅(SR)₁₃.
• Authors of publication: Yang, Sha; Chen, Shuang; Xiong, Lin; Liu, Chong; Yu, Haizhu; Wang, Shuxin; Rosi, Nathaniel L.; Pei, Yong; Zhu, Manzhou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 35
• Pages of publication: 10988 - 10994
• a: 29.202 ± 0.003 Å
• b: 18.1799 ± 0.0012 Å
• c: 27.6543 ± 0.0018 Å
• α: 90°
• β: 97.913 ± 0.006°
• γ: 90°
• Cell volume: 14542 ± 2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 299.84 K
• Number of distinct elements: 4
• 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: 0.1726
• Residual factor for significantly intense reflections: 0.1078
• Weighted residual factors for significantly intense reflections: 0.2363
• Weighted residual factors for all reflections included in the refinement: 0.2717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No