Information card for entry 1508201

Structure parameters

• Common name: CB-SO3
• Chemical name: CB-SO3
• Formula: C68 H92.24 F21 N16 O46.62 S4
• Calculated formula: C15.9995 H19.0209 F4.94047 N3.76471 O10.9699 S0.941176
• 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: 18.9372 ± 0.0019 Å
• b: 27.548 ± 0.003 Å
• c: 18.7708 ± 0.0018 Å
• α: 90°
• β: 100.644 ± 0.001°
• γ: 90°
• Cell volume: 9623.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1537
• 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