Information card for entry 1570889

Structure parameters

• Formula: C53 H50 Cl2 O
• Calculated formula: C53 H50 Cl2 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: 12.86643 ± 0.00019 Å
• b: 13.09253 ± 0.00019 Å
• c: 15.2541 ± 0.0002 Å
• α: 94.3619 ± 0.0012°
• β: 114.007 ± 0.0015°
• γ: 108.555 ± 0.0013°
• Cell volume: 2161.74 ± 0.07 ų
• Cell temperature: 348 ± 0.1 K
• Ambient diffraction temperature: 348 ± 0.1 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: 0.0736
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No