Information card for entry 1564244

Structure parameters

• Formula: C23.5 H16 O
• Calculated formula: C23.5 H16 O
• 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: 24.1244 ± 0.0011 Å
• b: 11.3542 ± 0.0005 Å
• c: 14.564 ± 0.0006 Å
• α: 90°
• β: 103.392 ± 0.001°
• γ: 90°
• Cell volume: 3880.8 ± 0.3 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: 0.1053
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2263
• Weighted residual factors for all reflections included in the refinement: 0.2537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No