Information card for entry 4131347

Structure parameters

• Formula: C240 H172 Au19 Cl2 Cu30 N3 O17 P6 S22
• Calculated formula: C240 H156 Au19 Cl2 Cu30 N2 O14 P6 S22
• SMILES: N(=O)(=O)[O-].O.O.O.O.s1ccc(c1)[C]12[Cu]3456[Au]7[Au]89%10%11%12%13%14%15[Au]%16[Cu]%17%18%19%20[Au]%21%22%239[Au]9%24%17([P](c%17ccccc%17)(c%17ccccc%17)c%17ccccc%17)[Cu]%17%25%26[C]%27%19#[C]%20(c%19ccsc%19)[Cu]%19%20%28%29%17%27[Au]%17%27%30%11#[Au]%11%31%25%28([P](c%25ccccc%25)(c%25ccccc%25)c%25ccccc%25)[Cu]%25%28%32%20%17[C]%17%20#[C]%25(c%25ccsc%25)[Cu]%25%33%34%17[Au]%17%35%36%14[Au]%14%37%25([P](c%25ccccc%25)(c%25ccccc%25)c%25ccccc%25)[Cu]%25%38%39%40%35[C]%35(#[C]%25c%25ccsc%25)[Cu]%25%41%42[Au]%43%44%45[Cu]%46%47%27%11([C]%11(#[C](c%27ccsc%27)[Cu]%36%37%40%35%42%45%11)[Cu]%30%31%20%14%47)[C]%11%26[Cu]%14%20%219%43([C]9(#Cc%21ccsc%21)[Cu]%21%44%14([C]%14(#[C]%21(c%21ccsc%21)[Cu]%21%26%27%14([C]%14(#Cc%30ccsc%30)[Cu]%30%31%35%36%21[Au]%21%37%40%10[Au]%10%42%43%36([P](c%36ccccc%36)(c%36ccccc%36)c%36ccccc%36)[Cu]%36%44%45%47%21[Au]%21%48%49[Cu]%50%51%52%53%54%55[Au]%56%5738#[Au]4%50([P](c3ccccc3)(c3ccccc3)c3ccccc3)([Cu]3%42([C]#16[Cu]2%26%14%35%37%103)[C]%44%54#[C]%45%55c1ccsc1)[Cu]1%53%56([C]%33(#[C]%341c1ccsc1)[Cu]1%17%39%57[C]5%38#[C]1c1ccsc1)[C]%51(#Cc1ccsc1)[Cu]12%48%52[C]3(#[C]1(c1ccsc1)[Cu]1%29%323([C]%19%28#Cc3ccsc3)[C]%16([Cu]3%21([C]45#[C](c6ccsc6)[Cu]68%10%144[Au]4%16%17%15[Au]%15%196([P](c6ccccc6)(c6ccccc6)c6ccccc6)[Cu]6%21%16([C]%16(#[C]6(c6ccsc6)[Cu]%22%24%209%16)[Cu]6%23%104[C]%188#[C]6c4ccsc4)[C]%30(#[C]%31%21c4ccsc4)[Cu]%40%43%47%15[C]4%36#[C](c6ccsc6)[Cu]%4935%14%17%194)[Cl]2)#[C]1c1ccsc1)[Au]%12)[C]7%41#[C]%27c1ccsc1)[Au]%13)[Cl]%25)[C]%46#%11c1ccsc1.N(=O)(=O)[O-].O.O.O.O
• Title of publication: Atomically Precise Bimetallic Au₁₉Cu₃₀ Nanocluster with an Icosidodecahedral Cu₃₀ Shell and an Alkynyl-Cu Interface.
• Authors of publication: Wan, Xian-Kai; Cheng, Xiao-Ling; Tang, Qing; Han, Ying-Zi; Hu, Guoxiang; Jiang, De-En; Wang, Quan-Ming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 28
• Pages of publication: 9451 - 9454
• a: 20.9011 ± 0.0003 Å
• b: 30.0147 ± 0.0005 Å
• c: 21.3713 ± 0.0004 Å
• α: 90°
• β: 91.906 ± 0.002°
• γ: 90°
• Cell volume: 13399.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No