Information card for entry 1552302

Structure parameters

• Formula: C84 H126 Cu15 N O3
• Calculated formula: C84 H72 Cu15 N O3
• SMILES: [C]1(#CC(C)(C)C)[Cu]2[C]34#[C](C(C)(C)C)[Cu]4[C](#CC(C)(C)C)[Cu][C]4(#CC(C)(C)C)[Cu]5[C]6#[C]([Cu]6[C](#CC(C)(C)C)[Cu]6[C]7(#CC(C)(C)C)[Cu](ON(=O)=O)[C]89#[C](C(C)(C)C)[Cu]%109[C]9(#CC(C)(C)C)[Cu]%112([Cu]3[C]%10#CC(C)(C)C)[C](#CC(C)(C)C)[Cu]([C]25(#[C](C(C)(C)C)[Cu]82)[Cu]49)([C]26#[C](C(C)(C)C)[Cu]12)[Cu]17[C]%11#[C]1C(C)(C)C)C(C)(C)C
• 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: 49.115 ± 0.01 Å
• b: 15.305 ± 0.003 Å
• c: 28.157 ± 0.005 Å
• α: 90°
• β: 112.054 ± 0.01°
• γ: 90°
• Cell volume: 19617 ± 7 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: 0.1982
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2028
• Weighted residual factors for all reflections included in the refinement: 0.2704
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No