Information card for entry 4107229

Structure parameters

• Formula: C46 H52 O12
• Calculated formula: C46 H52 O12
• SMILES: C(=C(c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)(c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O.C1CCCO1.C1CCOC1.C1CCCO1.C1CCOC1
• Title of publication: Turn-On Fluorescence in Tetraphenylethylene-Based Metal-Organic Frameworks: An Alternative to Aggregation-Induced Emission
• Authors of publication: Natalia B. Shustova; Brian D. McCarthy; Mircea Dincă
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 20126 - 20129
• a: 17.065 ± 0.005 Å
• b: 9.155 ± 0.003 Å
• c: 26.964 ± 0.008 Å
• α: 90°
• β: 90.212 ± 0.006°
• γ: 90°
• Cell volume: 4213 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2726
• Weighted residual factors for all reflections included in the refinement: 0.302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No