Information card for entry 7237817

Structure parameters

• Formula: C91 H79 Br2 Cl3 O2
• Calculated formula: C91 H79 Br2 Cl3 O2
• Title of publication: The enhanced two-photon absorption behavior of twistfuranacenes to phenylacetylene-functionalized twistacenes
• Authors of publication: Song, Tingting; Han, Yanbing; Jin, Pengcheng; Li, Xiaofang; Song, Yinglin; Xiao, Jinchong
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 21
• Pages of publication: 6344
• a: 14.7129 ± 0.0012 Å
• b: 27.748 ± 0.003 Å
• c: 18.5982 ± 0.0016 Å
• α: 90°
• β: 92.283 ± 0.001°
• γ: 90°
• Cell volume: 7586.8 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1872
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No