Information card for entry 7117719

Structure parameters

• Formula: C105 H113 F27 N4 O18 P4.5
• Calculated formula: C105 H113 F27 N4 O18 P4.5
• 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: 14.1777 ± 0.0006 Å
• b: 20.5414 ± 0.0009 Å
• c: 24.643 ± 0.001 Å
• α: 71.116 ± 0.001°
• β: 78.71 ± 0.002°
• γ: 76.663 ± 0.002°
• Cell volume: 6549.9 ± 0.5 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: 0.1707
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.2908
• Weighted residual factors for all reflections included in the refinement: 0.328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No