Information card for entry 1564247

Structure parameters

• Formula: C47 H32 O2
• Calculated formula: C47 H32 O2
• SMILES: O=C1C(=C(OC(=C1c1ccc(cc1)c1c2ccccc2cc2ccccc12)C)C)c1ccc(cc1)c1c2ccccc2cc2ccccc12
• 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: 9.667 ± 0.002 Å
• b: 15.857 ± 0.005 Å
• c: 42.991 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6590 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1715
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No