Information card for entry 7234850

Structure parameters

• Formula: C78 H134 Ce2 Cl N4 Na O63 S8
• Calculated formula: C78 H108 Ce2 Cl N4 Na O63 S8
• SMILES: n1(c[n+](cc1)Cc1c(cccc1)C[n+]1ccn(CCCC)c1)CCCC.O.Oc1c2Cc3c(O)c(Cc4c(O)c(cc(c4)S(=O)(=O)[O-])Cc4cc(cc(c4O)Cc1cc(S(=O)(=O)[O-])c2)S(=O)(=O)[O-])cc(c3)S(=O)(=O)[O-].[Ce]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].Oc1c2Cc3c(O)c(Cc4c(O)c(cc(c4)S(=O)(=O)[O-])Cc4cc(cc(c4O)Cc1cc(S(=O)(=O)[O-])c2)S(=O)(=O)[O-])cc(c3)S(=O)(=O)[O-].[Ce]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Cl-].[Na+].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: 13.8053 ± 0.0003 Å
• b: 13.8709 ± 0.0003 Å
• c: 16.1942 ± 0.0004 Å
• α: 65.439 ± 0.002°
• β: 83.047 ± 0.002°
• γ: 87.191 ± 0.002°
• Cell volume: 2799.73 ± 0.12 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: 0.0532
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No