Information card for entry 4118599

Structure parameters

• Formula: C25 H11 D8 N2 O6 Zn
• Calculated formula: C25 H11 D8 N2 O6 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: 26.446 ± 0.002 Å
• b: 13.7337 ± 0.0011 Å
• c: 17.5302 ± 0.0015 Å
• α: 90°
• β: 126.487 ± 0.002°
• γ: 90°
• Cell volume: 5119 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0908
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No