Information card for entry 1567963

Structure parameters

• Formula: C154.4 H88.4 Cl1.2 N2
• Calculated formula: C154.4 H88.4 Cl1.2 N2
• Title of publication: Modular Synthesis, Host-Guest Complexation and Solvation-Controlled Relaxation of Nanohoops with Donor-Acceptor Structures
• Authors of publication: Deng, Han; Guo, Zilong; Wang, Yaxin; Li, Ke; Zhou, Qin; Ge, Chang; Xu, Zhanqiang; Sato, Sota; Ma, Xiaonan; Sun, Zhe
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 16.6132 ± 0.0006 Å
• b: 18.7606 ± 0.0012 Å
• c: 32.1149 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10009.4 ± 0.8 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1498
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No