Information card for entry 7234851

Structure parameters

• Formula: C160 H224 Ce2 Cl N12 Na O104 S16
• Calculated formula: C160 H180 Ce2 Cl N12 Na O104 S16
• SMILES: c1(cc(ccc1)Cn1c[n+](cc1)C)Cn1c[n+](cc1)C.c1(cc(ccc1)Cn1cc[n+](C)c1)Cn1c[n+](cc1)C.[Ce]([OH2])([OH2])([OH2])([OH2])([OH2])(OS(=O)(=O)c1cc2c(O)c(Cc3c(O)c(Cc4c(O)c(Cc5c(O)c(C2)cc(S(O[Na]([OH2])([OH2])([OH2])[OH2])(=O)=O)c5)cc(S(=O)(=O)[O-])c4)cc(S(=O)(=O)[O-])c3)c1)([OH2])([OH2])[OH2].[Ce]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])(OS(=O)(c1cc2c(c(Cc3cc(cc(Cc4cc(S(=O)(=O)[O-])cc(c4O)Cc4cc(S(=O)(=O)[O-])cc(C2)c4O)c3O)S(=O)(=O)[O-])c1)O)=O)[OH2].[Cl-].O.O=S(=O)([O-])c1cc2Cc3c(O)c(cc(c3)S(=O)(=O)[O-])Cc3c(O)c(cc(c3)S(=O)(=O)[O-])Cc3cc(cc(Cc(c2O)c1)c3O)S(=O)(=O)[O-].Oc1c2cc(S(=O)(=O)[O-])cc1Cc1c(O)c(Cc3c(O)c(Cc4c(O)c(C2)cc(S(=O)(=O)[O-])c4)cc(S(=O)(=O)[O-])c3)cc(S(=O)(=O)[O-])c1.c1[n+](ccn1C)Cc1cccc(C[n+]2ccn(C)c2)c1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Influence of ortho- and meta-substituted N-heterocyclic dications towards the self-assembly of p-sulfonatocalix[4]arene
• Authors of publication: Loh, Sze Le; Sobolev, Alexandre N.; Lim, Siew Huah; Ling, Irene
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 1
• Pages of publication: 52 - 60
• a: 13.9722 ± 0.0003 Å
• b: 17.1363 ± 0.0007 Å
• c: 44.1982 ± 0.0012 Å
• α: 97.328 ± 0.003°
• β: 93.974 ± 0.002°
• γ: 100.205 ± 0.003°
• Cell volume: 10284.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1649
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2528
• Weighted residual factors for all reflections included in the refinement: 0.2942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No