Information card for entry 1549492

Structure parameters

• Formula: C72 H68 Cl2 O6
• Calculated formula: C76 H62 O6
• SMILES: O(c1ccc(cc1)C(=C(c1ccc(c2cc3c4c(ccc5c4c(cc3)cc(c5)c3ccc(cc3)C(=C(c3ccc(OCC)cc3)c3ccc(OCC)cc3)c3ccccc3)c2)cc1)c1ccccc1)c1ccc(OCC)cc1)CC.O.O
• Title of publication: Dual fluorescence of tetraphenylethylene-substituted pyrenes with aggregation-induced emission characteristics for white-light emission.
• Authors of publication: Feng, Xing; Qi, Chunxuan; Feng, Hai-Tao; Zhao, Zheng; Sung, Herman H. Y.; Williams, Ian D.; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Qin, Anjun; Tang, Ben Zhong
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 25
• Pages of publication: 5679 - 5687
• a: 13.85 ± 0.003 Å
• b: 15.15 ± 0.003 Å
• c: 17.46 ± 0.003 Å
• α: 73.28 ± 0.03°
• β: 78.26 ± 0.03°
• γ: 77.43 ± 0.03°
• Cell volume: 3385.5 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.2271
• Weighted residual factors for all reflections included in the refinement: 0.2456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No