Information card for entry 7126956

Structure parameters

• Formula: C179 H209 Cl3 N12 O52
• Calculated formula: C179 H209 Cl3 N12 O52
• SMILES: ClC(Cl)Cl.O1c2cc3Cc4c(OCCC)cc(Cc5c(OCCC)cc(Cc6c(OCCC)cc(Cc7c(OCCC)cc(Cc2cc3Oc2cc(Oc3cc8c(Oc9c(N(=O)=O)cc(N(=O)=O)c1c9)cc3Cc1c(OCCC)cc(Cc3c(OCCC)cc(c(OCCC)c3)Cc3c(OCCC)cc(Cc9c(OCCC)cc(C8)c(OCCC)c9)c(OCCC)c3)c(OCCC)c1)c(N(=O)=O)cc2N(=O)=O)c(OCCC)c7)c(OCCC)c6)c(OCCC)c5)c(OCCC)c4.O=N(=O)c1cc(N(=O)=O)cc(c1)C(=O)OCCCCCCCCCCOC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)OCCCCCCCCCCOC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Oxacalix[4]arene-bridged pillar[5]arene dimers: syntheses, planar chirality and construction of chiral rotaxanes.
• Authors of publication: Wan, Kang; Gao, Shi-Chang; Fang, Xu; Xu, Meng-Yu; Yang, Yong; Xue, Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 70
• Pages of publication: 10155 - 10158
• a: 23.5752 ± 0.0015 Å
• b: 33.8217 ± 0.0017 Å
• c: 22.6177 ± 0.0014 Å
• α: 90°
• β: 101.29 ± 0.002°
• γ: 90°
• Cell volume: 17685.3 ± 1.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• 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: 0.1179
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2027
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No