Information card for entry 4126949

Structure parameters

• Formula: C128 H118 Cu20 O17
• Calculated formula: C128 H118 Cu20 O17
• SMILES: [Cu]123456[Cu]789%10%11%12%13%14%15%16[Cu]%17%18%19%20%21%22%23%24%25[Cu]%26%27%28%29%30%31%32%339[Cu]9%34%35%361%10%17[C]1%10%23[Cu]%17%21([O]=C(O[Cu]%217([C](#[C]7%16%21[Cu]%16%21%23%378[Cu]8%38%39%40%41%13%31([Cu]%13%31%42%43%44%45%12%26[Cu]%12%26%46%47%48%49[Cu]%50%51%11%187%13[C]7%24%17[Cu]%11%20%26([Cu]%13%17%18%19%27%31%12[C]%12%19%32[Cu]%20%24%28([Cu]%26%43([C]%40(#[C]%38%45%26[Cu]%26%16%42([O]=C(O%21)C)[C](#[C]%49%51%26)c%16ccccc%16)c%16ccccc%16)([O]=C(O%20)C)[C]%44%47%13#[C]%48%17c%13ccccc%13)[C]%41([Cu]2%308([O]=C(O3)C)[C]2%33%34[Cu]3%29%12([Cu]8%221([O]=C(O3)C)[C]%25%11%18#[C]8c1ccccc1)([C]#%19c1ccccc1)[C]%36#2c1ccccc1)#[C]%24c1ccccc1)([O]=C(O%46)C)[C]%50#7c1ccccc1)[C]5%14%23#[C]%37%39c1ccccc1)c1ccccc1)[C]6%15%35#[C]49c1ccccc1)C)[C]#%10c1ccccc1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: An Organometallic Cu20 Nanocluster: Synthesis, Characterization, Immobilization on Silica, and "Click" Chemistry.
• Authors of publication: Cook, Andrew W.; Jones, Zachary R.; Wu, Guang; Scott, Susannah L.; Hayton, Trevor W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 14.279 ± 0.006 Å
• b: 14.958 ± 0.006 Å
• c: 28.802 ± 0.012 Å
• α: 93.368 ± 0.007°
• β: 102.082 ± 0.007°
• γ: 103.927 ± 0.007°
• Cell volume: 5800 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.2237
• Residual factor for significantly intense reflections: 0.1191
• Weighted residual factors for significantly intense reflections: 0.249
• Weighted residual factors for all reflections included in the refinement: 0.3018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No