Information card for entry 1552306

Structure parameters

• Formula: C3 H9 Cu O4 P
• Calculated formula: C3 H7 Cu O4 P
• 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: 11.9726 ± 0.0015 Å
• b: 7.5977 ± 0.001 Å
• c: 7.4217 ± 0.0009 Å
• α: 90°
• β: 97.625 ± 0.004°
• γ: 90°
• Cell volume: 669.14 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.54 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.3083
• Weighted residual factors for all reflections included in the refinement: 0.3087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No