Information card for entry 7226357

Structure parameters

• Formula: C72 H61.5 Na3 O24.25
• Calculated formula: C72 H61.5 Na3 O24.25
• SMILES: c12c3cccc1Cc1c4[O]5[Na]6789([O]2CC(=O)O)[O]2c%10c(Cc4ccc1)cccc%10Cc1c([O]6CC(=[O]9[Na]46([O]9=C(O)C[O]%10c%11c%12cccc%11Cc%11c%13[O]%14[Na]%15%169%10([O](c9c(cccc9Cc%13ccc%11)Cc9cccc(c9[O]%15CC(=O)O)C%12)CC([O]6%16)=O)[O]4C(=O)C%14)([O]7C(=O)C5)[O]8=C(C2)O)O)c(ccc1)C3.O
• 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: 14.84 ± 0.002 Å
• b: 17.911 ± 0.003 Å
• c: 31.01 ± 0.005 Å
• α: 79.663 ± 0.011°
• β: 86.268 ± 0.011°
• γ: 82.469 ± 0.012°
• Cell volume: 8031 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3084
• Residual factor for significantly intense reflections: 0.1435
• Weighted residual factors for significantly intense reflections: 0.3559
• Weighted residual factors for all reflections included in the refinement: 0.405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No