Information card for entry 7117720

Structure parameters

• Formula: C166 H205 F30 N8 O26 P5
• Calculated formula: C166 H205 F21 N8 O26 P3.5
• Title of publication: A [2]rota[2]catenane, constructed from a pillar[5]arene-crown ether fused double-cavity macrocycle: synthesis and structural characterization
• Authors of publication: Wei-Bo Hu; Wen-Jing Hu; Xiao-Li Zhao; Yahu A. Liu; Jiu-Sheng Li; Biao Jiang; Ke Wen
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13882
• a: 20.5486 ± 0.0017 Å
• b: 21.3959 ± 0.0019 Å
• c: 24.984 ± 0.002 Å
• α: 65.622 ± 0.001°
• β: 74.313 ± 0.001°
• γ: 66.014 ± 0.002°
• Cell volume: 9071.3 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1918
• Residual factor for significantly intense reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.3021
• Weighted residual factors for all reflections included in the refinement: 0.3579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No