Information card for entry 7237818

Structure parameters

• Formula: C55 H47 Cl3 O2
• Calculated formula: C55 H47 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: 14.8148 ± 0.0013 Å
• b: 15.4447 ± 0.0014 Å
• c: 23.368 ± 0.002 Å
• α: 75.758 ± 0.002°
• β: 88.856 ± 0.003°
• γ: 66.329 ± 0.001°
• Cell volume: 4727.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1951
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No