Information card for entry 1547467

Structure parameters

• Formula: C256 H288 Au52 S32
• Calculated formula: C256 H188 Au52 S32
• SMILES: [Au]12345[Au]6789[Au]%10%11%12%13[Au]%14%15%163[Au]3%17%182[Au]2%19%20%21[Au]%22%2316[Au]16%24%19[Au]%19%252[Au]2%263([Au]3%27%28%10[Au]%10%29%30%26[Au]%26%31%32%33[Au]%34%35%36%10[Au]%10%37([Au]%381([Au]1%39%34%10[Au]%10%34%40%32[Au]%32%41%42%31[Au]%31%43%44%45[Au]%46%47%48([Au]%49%50%31([Au]3%44%47[Au]3%32([Au]%19%30%381[Au]57%22%273)([Au]%10([S]%40CCc1ccccc1)[S]%24CCc1ccccc1)[S]([Au][S]([Au]1[Au]%33%34%41([Au]([S]([Au][S]%45CCc3ccccc3)CCc3ccccc3)[S]%39CCc3ccccc3)[S]1CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)[Au]8%11([Au]([S]9CCc1ccccc1)[S]([Au][S]%50CCc1ccccc1)CCc1ccccc1)([Au]%12%28%48%49[S]([Au][S]([Au][S]([Au]%29%26%35%43%46)CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)[S]([Au][S]%42CCc1ccccc1)CCc1ccccc1)[S]([Au]%142[S]%16CCc1ccccc1)CCc1ccccc1)([Au]%206%25%37[S]([Au][S]([Au][S]%36CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)[S]([Au][S]([Au][S]%23CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)[S]([Au][S]%18CCc1ccccc1)CCc1ccccc1)[S]([Au][S]([Au]1[Au]4%15%17([Au]([S]([Au][S]%21CCc2ccccc2)CCc2ccccc2)[S]%13CCc2ccccc2)[S]1CCc1ccccc1)CCc1ccccc1)CCc1ccccc1
• Title of publication: The fcc structure isomerization in gold nanoclusters
• Authors of publication: Zhuang, Shengli; Liao, Lingwen; Li, Man-Bo; Yao, Chuanhao; Zhao, Yan; Dong, Hongwei; Li, Jin; Deng, Haiteng; Li, Lingling; Wu, Zhikun
• Journal of publication: Nanoscale
• Year of publication: 2017
• a: 19.222 ± 0.0008 Å
• b: 19.8976 ± 0.0008 Å
• c: 21.4243 ± 0.0009 Å
• α: 116.588 ± 0.002°
• β: 95.458 ± 0.002°
• γ: 95.019 ± 0.002°
• Cell volume: 7216.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1836
• Residual factor for significantly intense reflections: 0.1352
• Weighted residual factors for significantly intense reflections: 0.3636
• Weighted residual factors for all reflections included in the refinement: 0.4084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.458
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No