Information card for entry 7226356

Structure parameters

• Formula: C73 H67 Na3 O26
• Calculated formula: C73 H67 Na3 O26
• SMILES: [Na]1234567[O]8c9c%10Cc%11c%12[O]2CC(=O)[O]3[Na]23([O]1=C(O)C8)([O]7=C(O)C[O]6c1c(Cc9ccc%10)cccc1Cc1c([O]4CC(=[O]5)O)c(Cc%12ccc%11)ccc1)[O]1[Na]45678[O](c9c%10cccc9Cc9c([O]4CC(=O)O)c(Cc4c([O]5CC(=O)[O]26)c(Cc2c([O]7CC(=[O]38)O)c(C%10)ccc2)ccc4)ccc9)CC1=O.OC.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: 14.174 ± 0.004 Å
• b: 18.194 ± 0.005 Å
• c: 26.052 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6718 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1782
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No