Information card for entry 4130822

Structure parameters

• Formula: C208 H234 Au44 S26
• Calculated formula: C205 H215 Au44 S26
• SMILES: [Au]123456789%10[Au]%11%12%13%14%15%16%17%18[Au]%19%20%21%22%23%24%25%26%274[Au]4%28%29%30%31%323[Au]3%33%34%35%36%372[Au]2%38%39%40%41%421[Au]1%43%44%45%46%47%486%12[Au]6%12%49%50%51%525%11%19[Au]5%11%19%53%5471[Au]17%55%566[Au]6%57%58%435[Au]52%44%11([Au]%19([S]%42c2ccc(cc2C)C)[S]([Au]%536[S]%56c2ccc(cc2C)C)c2ccc(cc2C)C)[Au]26%11%19%42%43%39%46[Au]%39%44%46%53%563%38([Au]3%38%59%60%61%622[Au]26([Au]6%63%64%14%47%113[Au]3%38([Au]%11%14%38%16%606([Au]6%16%47%60%33%44%59([Au]%39([S]%62c%33ccc(cc%33[C])C)[S]([Au]%36%53%47[S]%37c%33ccc(cc%33C)C)c%33ccc(cc%33C)C)[Au]%33%369%15%25%30%34%11([Au]9%11%15%25%17%26%14[Au]%14%17%26%30%13%20%50[Au]%13%20%34%49%55([Au]%37([Au]%45%127%57%13([Au]1([S]%58c1ccc(cc1C)C)[S]%37c1ccc(cc1C)C)[S]%64c1ccc(cc1C)C)[S]%30c1c(cc(cc1)C)C)[Au]1%14([Au]7%12%13%14%22%51%26%20[Au]%20%22%26%219%17([Au]9%17%21%30%2347([Au]4%20([Au]%27%31%36%15%26%21([Au]%11%22([S]%25c7ccc(cc7[C])C)[S]4c4ccc(cc4C)C)[S]([Au]%16%33[S]%60c4ccc(cc4C)C)c4ccc(cc4[C])C)[S]%30c4c(cc(cc4)C)C)[Au]47%12([Au]%289([Au]8%24%29%52%13%174[S]%54c4[c]c[c]c[c]4)([S]%32c4ccc(cc4C)C)[S]7c4ccc(c[c]4)C)[S]%14c4ccc(cc4C)C)[S]1c1ccc(cc1C)C)[S]%34c1c(cc(cc1)C)C)[Au]%10%18%35%40%48%19%46%61%63%386)[S]3c1ccc(cc1C)C)[S]2c1ccc(cc1C)C)[S]%43c1c(cc(cc1)C)C)[Au]%41%42([S]%56c1ccc(cc1C)C)[S]5c1ccc(cc1C)C
• Title of publication: Structure of Chiral Au44(2,4-DMBT)26 Nanocluster with an 18-Electron Shell Closure.
• Authors of publication: Liao, Lingwen; Zhuang, Shengli; Yao, Chuanhao; Yan, Nan; Chen, Jishi; Wang, Chengming; Xia, Nan; Liu, Xu; Li, Man-Bo; Li, Lingling; Bao, Xiaoli; Wu, Zhikun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 33
• Pages of publication: 10425 - 10428
• a: 19.097 ± 0.001 Å
• b: 24.0131 ± 0.0013 Å
• c: 29.8101 ± 0.0015 Å
• α: 88.62 ± 0.002°
• β: 89.464 ± 0.002°
• γ: 71.411 ± 0.002°
• Cell volume: 12953.3 ± 1.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1666
• Residual factor for significantly intense reflections: 0.1398
• Weighted residual factors for significantly intense reflections: 0.365
• Weighted residual factors for all reflections included in the refinement: 0.4009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.644
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No