Information card for entry 7234854

Structure parameters

• Formula: C200 H286 Cl Er2 N16 Na O102 S16
• Calculated formula: C200 H284 Cl Er2 N16 Na O102 S16
• SMILES: [n+]1(CCCC)cn(Cc2c(cccc2)Cn2cc[n+](CCCC)c2)cc1.Oc1c2cc(cc1Cc1cc(cc(Cc3cc(cc(Cc4cc(cc(c4O)C2)S(=O)(=O)[O-])c3O)S(=O)(=O)[O-])c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].S(=O)(=O)(c1cc2c(c(Cc3c(c(Cc4c(c(cc(S(=O)(=O)[O-])c4)Cc4cc(cc(c4O)C2)S(=O)(=O)[O-])O)cc(S(O[Er]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])(=O)=O)c3)O)c1)O)[O-].[Cl-].[Na+].c1(c(cccc1)Cn1c[n+](cc1)CCCC)C[n+]1cn(cc1)CCCC.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: 16.9848 ± 0.0003 Å
• b: 17.2326 ± 0.0003 Å
• c: 23.7694 ± 0.0004 Å
• α: 98.35 ± 0.001°
• β: 103.459 ± 0.001°
• γ: 116.03 ± 0.002°
• Cell volume: 5831.1 ± 0.2 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: 0.066
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No