Information card for entry 1559738

Structure parameters

• Formula: C160 H240 Au22 S16
• Calculated formula: C160 H240 Au22 S16
• SMILES: [Au]12345[Au]6789%10[Au]%11%12%13%14[Au]%15%16%17[Au]%18%197%12[Au]7%15[S]([Au]%13[S]([Au][S]%12([Au]%1329[Au]3%10([Au]([S]%17C23CC9CC(CC(C2)C9)C3)[S]([Au][S]([Au]4%13[S]([Au]21[Au]16%11([Au]382([Au]([S]5C24CC5CC(C4)CC(C2)C5)[S]([Au]3[S]([Au]1[S]([Au]%12)C12CC3CC(C1)CC(C2)C3)C12CC3CC(C2)CC(C1)C3)C12CC3CC(CC(C1)C3)C2)[S]([Au]%18[S]%19C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3)[S]%14C12CC3CC(CC(C1)C3)C2)C12CC3CC(CC(C3)C1)C2)C12CC3CC(C2)CC(C1)C3)C12CC3CC(C1)CC(C2)C3)[S]([Au]%16[S]7C12CC3CC(C1)CC(C3)C2)C12CC3CC(C1)CC(C3)C2)C12CC3CC(C1)CC(C2)C3)C12CC3CC(CC(C1)C3)C2)C12CC3CC(CC(C1)C3)C2
• Title of publication: Structure determination of a metastable Au₂₂(SAdm)₁₆ nanocluster and its spontaneous transformation into Au₂₁(SAdm)₁₅.
• Authors of publication: Li, Qinzhen; Yang, Sha; Chen, Tao; Jin, Shan; Chai, Jinsong; Zhang, Hui; Zhu, Manzhou
• Journal of publication: Nanoscale
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 46
• Pages of publication: 23694 - 23699
• a: 16.3688 ± 0.0016 Å
• b: 32.3268 ± 0.0009 Å
• c: 36.999 ± 0.002 Å
• α: 90°
• β: 97.356 ± 0.007°
• γ: 90°
• Cell volume: 19417 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0889
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No