Information card for entry 7154344

Structure parameters

• Chemical name: Na2[CB@ac](ac).16H2O
• Formula: C62 H74 N12 Na4 O40 S4
• Calculated formula: C61.9999 H73.9998 N12 Na3.97775 O39.9022 S4
• SMILES: C(=O)(C)C.[Na+].O.O.[Na+].O.O.O.C(C)(C)=O.[Na+].O.O.[Na+].O.O.O=C1N2C3(N(Cc4c(OCCCS(=O)(=O)[O-])c5ccccc5c(OCCCS(=O)(=O)[O-])c4C2)C(=O)N2CN4C(=O)N5CN6C(=O)N7Cc8c(c9ccccc9c(c8CN8C7(C)C6(C)N(C8=O)CN6C5C4N(C6=O)CN1C32C)OCCCS(=O)(=O)[O-])OCCCS(=O)(=O)[O-])C.O.O.O.O.O.O.O
• Title of publication: Acyclic cucurbit[n]uril-type molecular containers: influence of glycoluril oligomer length on their function as solubilizing agents.
• Authors of publication: Gilberg, Laura; Zhang, Ben; Zavalij, Peter Y.; Sindelar, Vladimir; Isaacs, Lyle
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 4041 - 4050
• a: 22.3006 ± 0.0018 Å
• b: 22.3364 ± 0.0018 Å
• c: 36.666 ± 0.003 Å
• α: 91.732 ± 0.001°
• β: 92.554 ± 0.001°
• γ: 111.906 ± 0.001°
• Cell volume: 16907 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1519
• Residual factor for significantly intense reflections: 0.1228
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.2422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.386
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No