Information card for entry 1564245

Structure parameters

• Formula: C51 H32 O2
• Calculated formula: C51 H32 O2
• SMILES: C1(=O)C(=C(C)OC(=C1c1ccc(cc1)c1ccc2ccc3cccc4ccc1c2c34)C)c1ccc(cc1)c1ccc2ccc3c4c(ccc1c24)ccc3
• 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: 18.9421 ± 0.001 Å
• b: 44.537 ± 0.003 Å
• c: 7.8882 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6654.7 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No