Information card for entry 7125693

Structure parameters

• Formula: C89 H125 Cl3 N8 O12
• Calculated formula: C88.9995 H124.999 Cl2.9985 N8 O12
• Title of publication: Controlling the selective synthesis of [2]- and [3]rotaxanes by intermolecular steric hindrance between the macrocyclic hosts.
• Authors of publication: Ye, Zecong; Wang, Jian; Kothapalli, Sudarshana Santhosh Kumar; Yang, Zhiyao; Chen, Lixi; Xu, Weitao; Cai, Yimin; Zhang, Tinghui; Xiao, Xin; Deng, Pengchi; Feng, Wen; Yuan, Lihua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 1066 - 1069
• a: 16.3019 ± 0.0004 Å
• b: 56.2981 ± 0.0012 Å
• c: 19.6862 ± 0.0004 Å
• α: 90°
• β: 98.299 ± 0.002°
• γ: 90°
• Cell volume: 17878.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1437
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2401
• Weighted residual factors for all reflections included in the refinement: 0.2818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No