Information card for entry 4118598

Structure parameters

• Formula: C26 D20
• Calculated formula: C26 D20
• SMILES: C(=C(\c1c([2H])c([2H])c(c(c1[2H])[2H])[2H])c1c([2H])c([2H])c(c([2H])c1[2H])[2H])(/c1c([2H])c([2H])c(c(c1[2H])[2H])[2H])c1c([2H])c(c([2H])c(c1[2H])[2H])[2H]
• 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: 9.8224 ± 0.0011 Å
• b: 9.6 ± 0.0011 Å
• c: 10.672 ± 0.0012 Å
• α: 90°
• β: 106.837 ± 0.002°
• γ: 90°
• Cell volume: 963.18 ± 0.19 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 2
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No