Information card for entry 1564246

Structure parameters

• Formula: C31 H24 O2
• Calculated formula: C31 H24 O2
• SMILES: C1(=O)C(=C(C)OC(=C1c1ccc(cc1)c1ccccc1)C)c1ccc(cc1)c1ccccc1
• Title of publication: Pyranone‒Arylbenzene Molecules Controlled by the Competition of Local Excited State and Twisted Intramolecular Charge-Transfer State: Dual-State Emission, Polymorphism, and Mechanofluorochromism
• Authors of publication: Xiao, Fuming; Liu, Xiaoqing; Lin, Kangkang; Zhou, Yunbing; Gao, Wenxia; Lei, Yunxiang; Liu, Miaochang; Huang, Xiaobo; Wu, Huayue
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2021
• a: 14.8917 ± 0.0011 Å
• b: 16.2765 ± 0.0014 Å
• c: 11.8457 ± 0.0016 Å
• α: 90°
• β: 125.856 ± 0.002°
• γ: 90°
• Cell volume: 2327.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No