Information card for entry 4118600

Structure parameters

• Formula: C20 H11 D8 N O5 Zn
• Calculated formula: C20 D8 N O5 Zn
• Title of publication: Phenyl Ring Dynamics in a Tetraphenylethylene-Bridged Metal-Organic Framework: Implications for the Mechanism of Aggregation-Induced Emission
• Authors of publication: Natalia B. Shustova; Ta-Chung Ong; Anthony F. Cozzolino; Vladimir K. Michaelis; Robert G. Griffin; Mircea Dincă
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15061 - 15070
• a: 13.531 ± 0.003 Å
• b: 18.291 ± 0.004 Å
• c: 22.172 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5487 ± 2 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 6
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.2366
• Weighted residual factors for all reflections included in the refinement: 0.2764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No