Information card for entry 7226359

Structure parameters

• Formula: C78 H74 N2 Na4 O26
• Calculated formula: C78 H74 N2 Na4 O26
• SMILES: [Na]12345[O]6[Na]789%10%11%12[O](c%13c%14cccc%13Cc%13c([O]8CC(=[O]17)O)c(Cc1c(c(Cc7c(c(ccc7)C%14)[O]%12CC(=[O]2%11)O)ccc1)[O]9CC(=O)[O]%10[Na][O]1[Na]2789%10%11[O]3C(=O)C[O]2c2c3cccc2Cc2c([O]8CC(=[O]47)O)c(Cc4c(c(Cc7c(c(ccc7)C3)[O]%11CC(=[O]5%10)O)ccc4)[O]9CC1=O)ccc2)ccc%13)CC6=O.N(C)(C=O)C.N(C)(C=O)C
• 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: 21.0771 ± 0.0007 Å
• b: 21.0771 ± 0.0007 Å
• c: 16.6303 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7387.9 ± 0.4 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: 0.1725
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.2141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No