Information card for entry 1543191

Structure parameters

• Chemical name: p-P4A
• Formula: C27 H20 O
• Calculated formula: C27 H20 O
• SMILES: c1c(C(=C(c2ccc(cc2)C=O)c2ccccc2)c2ccccc2)cccc1
• Title of publication: Achieving very bright mechanoluminescence from purely organic luminophores with aggregation-induced emission by crystal design
• Authors of publication: Xu, Bingjia; Li, Wenlang; He, Jiajun; Wu, Sikai; Zhu, Qiangzhong; Yang, Zhiyong; Wu, Yuan-Chun; Zhang, Yi; Jin, Chongjun; Lu, Po-Yen; Chi, Zhenguo; Liu, Siwei; Xu, Jiarui; Bryce, Martin R.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5307
• a: 9.9253 ± 0.0007 Å
• b: 9.3614 ± 0.0005 Å
• c: 22.1685 ± 0.0016 Å
• α: 90°
• β: 99.015 ± 0.007°
• γ: 90°
• Cell volume: 2034.3 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1964
• Residual factor for significantly intense reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.2996
• Weighted residual factors for all reflections included in the refinement: 0.3571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No