Information card for entry 1570871

Structure parameters

• Formula: C54 H53 Br O
• Calculated formula: C54 H53 Br O
• Title of publication: Controllable π-π coupling of intramolecular dimer models in aggregated states.
• Authors of publication: Liao, Qiuyan; Li, Aisen; Huang, Arui; Wang, Jiaqiang; Chang, Kai; Li, Hehua; Yao, Pengfei; Zhong, Cheng; Xie, Peidong; Wang, Jinfeng; Li, Zhen; Li, Qianqian
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 4364 - 4373
• a: 12.8327 ± 0.0004 Å
• b: 13.0654 ± 0.0003 Å
• c: 15.244 ± 0.0005 Å
• α: 94.104 ± 0.002°
• β: 114.041 ± 0.003°
• γ: 108.338 ± 0.002°
• Cell volume: 2156.01 ± 0.13 ų
• Cell temperature: 283 ± 1 K
• Ambient diffraction temperature: 283 ± 1 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: 0.1686
• Residual factor for significantly intense reflections: 0.1461
• Weighted residual factors for significantly intense reflections: 0.4206
• Weighted residual factors for all reflections included in the refinement: 0.4423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.831
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No