Information card for entry 7156119

Structure parameters

• Formula: C63 H68 N6 O12
• Calculated formula: C63 H68 N6 O12
• SMILES: O(c1c2cc(OC)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc3Oc4nc(OCCCCCCOc5nc(Oc1cc3C2)cnc5)cnc4)C.N#CCCCCC#N
• Title of publication: Guest-regulated chirality switching of planar chiral pseudo[1]catenanes.
• Authors of publication: Yang, Ya-Fen; Hu, Wei-Bo; Shi, Lei; Li, Sheng-Gang; Zhao, Xiao-Li; Liu, Yahu A.; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 2028 - 2032
• a: 20.9082 ± 0.0003 Å
• b: 23.7424 ± 0.0004 Å
• c: 23.9838 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11905.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.3309
• Weighted residual factors for all reflections included in the refinement: 0.3593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.436
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No