Information card for entry 1552548

Structure parameters

• Formula: C22 H14 N2 O2
• Calculated formula: C22 H14 N2 O2
• SMILES: O1C(=CC(C=C1c1ccccc1)=C(C#N)C#N)/C=C/c1ccc(O)cc1
• Title of publication: Polymorphism and Multicolor Mechanofluorochromism of a D-π-A Asymmetric 4H-Pyran Derivative with Aggregation-Induced Emission Property
• Authors of publication: Wang, Zhiqiang; Wang, Mengzhu; Peng, Jingqing; Xie, Yufeng; Liu, Miaochang; Gao, Wenxia; Zhou, Yunbing; Huang, Xiaobo; Wu, Huayue
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2019
• a: 7.2532 ± 0.0004 Å
• b: 19.5985 ± 0.0011 Å
• c: 12.5057 ± 0.0007 Å
• α: 90°
• β: 105.046 ± 0.002°
• γ: 90°
• Cell volume: 1716.76 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0858
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No