Information card for entry 7226358

Structure parameters

• Formula: C76 H72 Na4 O26 S2
• Calculated formula: C76 H72 Na4 O26 S2
• SMILES: [Na+].c1(c2cccc1Cc1c(OCC(=O)O)c(ccc1)Cc1c(OCC(=O)[O-])c(ccc1)Cc1c(OCC(=O)O)c(ccc1)C2)OCC(=O)[O-].CS(C)=O.[Na+]
• Title of publication: Lower rim dimerization of a calixarene through the encapsulation of sodium ions
• Authors of publication: Martins, Felipe Terra; da Silva, Cleiton Moreira; Vasconcelos, Géssica Adriana; Gontijo Vaz, Boniek; Vieira, Tarcisio da Silva; Queiroz Júnior, Luiz Henrique Keng; de Fátima, Ângelo
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 37
• Pages of publication: 6987
• a: 21.041 ± 0.004 Å
• b: 21.041 ± 0.004 Å
• c: 16.456 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7285 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 106
• Hermann-Mauguin space group symbol: P 42 b c
• Hall space group symbol: P 4c -2ab
• Residual factor for all reflections: 0.1946
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No