Information card for entry 7125694

Structure parameters

• Formula: C137 H197 F12 N10 O20 P2
• Calculated formula: C137 H178 F12 N10 O20 P2
• 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: 14.0229 ± 0.0005 Å
• b: 16.6854 ± 0.0007 Å
• c: 17.42 ± 0.0005 Å
• α: 100.477 ± 0.003°
• β: 97.247 ± 0.003°
• γ: 114.357 ± 0.004°
• Cell volume: 3558 ± 0.3 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2131
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No