Information card for entry 7156121

Structure parameters

• Formula: C61 H68 Cl4 N4 O12
• Calculated formula: C61 H68 Cl4 N4 O12
• SMILES: O(c1c2cc(OC)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c3Oc4nc(OCCCCCCCCOc5nc(Oc(c(c3)C2)c1)cnc5)cnc4)C.ClCCl.ClCCl
• 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: 11.0365 ± 0.0007 Å
• b: 16.7007 ± 0.001 Å
• c: 17.2058 ± 0.001 Å
• α: 93.872 ± 0.002°
• β: 92.106 ± 0.002°
• γ: 108.051 ± 0.002°
• Cell volume: 3002.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2567
• Weighted residual factors for all reflections included in the refinement: 0.2999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No