Information card for entry 1552307

Structure parameters

• Formula: C165 H231 Cl4 Cu48 O22
• Calculated formula: C165 H214 Cl4 Cu48 O21
• SMILES: O=Cl(=O)(=O)[O-].C([C]1#[C]2[Cu]341[C]1(#CC(C)C)[Cu]56[C]78#[C](C(C)C)[Cu]7[C]7(#CC(C)C)[Cu]9%10[C]%11(#[C]%12%10[Cu]%10%11[C]%11%13(#CC(C)C)[Cu]%14[C]%15(#CC(C)C)[Cu]%16%17[Cu]%18[O]%19%20[Cu]%13[O]%13%21[Cu][C]%22%23#[C](C(C)C)[Cu]%24%25%23[C]%23#[C]([Cu]%26%27%23[C]%23(#[C]%26C(C)C)[Cu]%26%28[C]%29(#[C]([Cu]%11%29[C]%10(#CC(C)C)[Cu]7%22)C(C)C)[Cu]7%24%27[Cu]%10%11%19[Cu]%19%22[C]%24%27#[C]([Cu]%15%27[C]%15%18#[C]([Cu]%18%27%15[Cu]%15[O]%29[Cu]%30[Cu]%31%32[O]%33([Cu]38[Cu]%21[C]9#CC(C)C)[Cu]%20%13[O]38[Cu]%10[C]%19(#[C]%22C(C)C)[Cu]9%10[C]%13(#[C]9([Cu]9[C]%15#[C]9C(C)C)[Cu]9%13[C]%13(#CC(C)C)[Cu]%15[C](#[C]%15([Cu]4%33[Cu]43[C](#CC(C)C)[Cu]%13[C]3%10#[C]([Cu]%103[C](#[C]%10C(C)C)([Cu][O]74[Cu]2%25)[Cu]2%23[C](#[C]%112[Cu]%24[C]%14%26#[C]%28C(C)C)C(C)C)C(C)C)[Cu]1[C](#CC(C)C)([Cu]1[C](#[C]91[Cu]%328)C(C)C)[Cu]([C]5(#[C]6C(C)C)[Cu][C]1%30#[C](C(C)C)[Cu]1[C]12#[C](C(C)C)[Cu]%122[C]%16(#[C]%17C(C)C)[Cu]%18%29[Cu]21[C]%27#[C]2C(C)C)[C]%31#CC(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)[O-]
• Title of publication: Core-Dependent Properties of Copper Nanoclusters: Valence-Pure Nanoclusters as NIR TADF Emitters and Mixed-Valence Ones as Semiconductors
• Authors of publication: Zhang, Li-Min; Zhou, Guodong; Zhou, Guoqing; Lee, Hung Kay; Zhao, Ni; Prezhdo, Oleg V.; Mak, Thomas C. W.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 56.4611 ± 0.0018 Å
• b: 19.3733 ± 0.0007 Å
• c: 38.1762 ± 0.0013 Å
• α: 90°
• β: 96.377 ± 0.002°
• γ: 90°
• Cell volume: 41500 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No