Information card for entry 1502766

Structure parameters

• Formula: C54 H36 O4
• Calculated formula: C54 H36 O4
• SMILES: O=C(c1ccc(/C(=C(c2ccc(C(=O)c3ccccc3)cc2)\c2ccc(cc2)C(=O)c2ccccc2)c2ccc(cc2)C(=O)c2ccccc2)cc1)c1ccccc1
• Title of publication: Aggregation emission properties of oligomers based on tetraphenylethylene.
• Authors of publication: Wang, Weizhi; Lin, Tingting; Wang, Min; Liu, Tian-Xi; Ren, Lulu; Chen, Dan; Huang, Shu
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 18
• Pages of publication: 5983 - 5988
• a: 10.9819 ± 0.0004 Å
• b: 12.2293 ± 0.0004 Å
• c: 15.9624 ± 0.0007 Å
• α: 78.216 ± 0.002°
• β: 85.799 ± 0.002°
• γ: 72.961 ± 0.002°
• Cell volume: 2006.26 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No