Information card for entry 7151671

Structure parameters

• Formula: C72 H92 F12 N2 O11 P2
• Calculated formula: C72 H92 F12 N2 O11 P2
• Title of publication: One-pot synthesis of donor-acceptor [2]rotaxanes based on cryptand-paraquat recognition motif.
• Authors of publication: Xu, Zhikai; Jiang, Lasheng; Feng, Yahui; Zhang, Suhui; Liang, Jidong; Pan, Shaowu; Yang, Yu; Yang, Dengke; Cai, Yuepeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1237 - 1243
• a: 13.666 ± 0.002 Å
• b: 17.343 ± 0.003 Å
• c: 34.9 ± 0.005 Å
• α: 90°
• β: 106.726 ± 0.005°
• γ: 90°
• Cell volume: 7922 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2379
• Residual factor for significantly intense reflections: 0.161
• Weighted residual factors for significantly intense reflections: 0.4757
• Weighted residual factors for all reflections included in the refinement: 0.5147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.717
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No