Information card for entry 7156122

Structure parameters

• Formula: C59 H64 N4 O12
• Calculated formula: C59 H64 N4 O12
• SMILES: O1c2c3cc(Oc4nc(OCCCCCCCCOc5nc1cnc5)cnc4)c(c2)Cc1cc(OC)c(Cc2cc(OC)c(cc2OC)Cc2c(OC)cc(c(OC)c2)Cc2cc(OC)c(C3)cc2OC)cc1OC
• 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: 11.5406 ± 0.0001 Å
• b: 19.4516 ± 0.0002 Å
• c: 23.9649 ± 0.0002 Å
• α: 90°
• β: 101.455 ± 0.001°
• γ: 90°
• Cell volume: 5272.56 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No