Information card for entry 1508202

Structure parameters

• Common name: Na4[TFA@CB].10TFA.12.5H2O
• Chemical name: Na4[TFA@CB].10TFA.12.5H2O
• Formula: C42 H52 F16.5 N8 Na2 O29.25 S2
• Calculated formula: C64 H69 F3 N16 Na3.75 O28.9515 S4
• SMILES: S(=O)(=O)([O-])CCCOc1c2ccccc2c(OCCCS(=O)(=O)[O-])c2c1CN1C3(N(C2)C(=O)N2C3(N(C1=O)CN1C3N(C2)C(=O)N2C3N(C1=O)CN1C3N(C2)C(=O)N2C3N(C1=O)CN1C3(N(C2)C(=O)N2C3(N(C1=O)Cc1c(C2)c(OCCCS(=O)(=O)[O-])c2c(c1OCCCS(=O)(=O)[O-])cccc2)C)C)C)C.OC(=O)C(F)(F)F.[Na+].[Na+].[Na+].[Na+].O.O.O
• Title of publication: Acyclic cucurbit[n]uril molecular containers enhance the solubility and bioactivity of poorly soluble pharmaceuticals.
• Authors of publication: Ma, Da; Hettiarachchi, Gaya; Nguyen, Duc; Zhang, Ben; Wittenberg, James B.; Zavalij, Peter Y.; Briken, Volker; Isaacs, Lyle
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 503 - 510
• a: 19.457 ± 0.002 Å
• b: 23.652 ± 0.002 Å
• c: 29.876 ± 0.003 Å
• α: 80.705 ± 0.001°
• β: 87.973 ± 0.001°
• γ: 75.36 ± 0.001°
• Cell volume: 13128 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.2375
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No