Information card for entry 1552305

Structure parameters

• Formula: C180 H289 B3 Cl4 Cu47 F12 O22 P2 V2
• Calculated formula: C180 H253.235 B3 Cl4 Cu47 F12 O22 P2 V2
• 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: 19.9192 ± 0.0017 Å
• b: 20.0207 ± 0.0017 Å
• c: 32.564 ± 0.003 Å
• α: 90.482 ± 0.002°
• β: 101.813 ± 0.002°
• γ: 116.372 ± 0.002°
• Cell volume: 11315.2 ± 1.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No