Information card for entry 7058125

Structure parameters

• Chemical name: complex between 3-[4-(2-naphthyl)pyridinium-1-yl]propane-1-sulfonateand cucurbit[8]uril, water solvate
• Formula: C84 H139 N34 O50.5 S2
• Calculated formula: C84 H82 N34 O50.5 S2
• Title of publication: Self-assembly of cucurbiturils and cyclodextrins to supramolecular millstones with naphthalene derivatives capable of translocations in the host cavities
• Authors of publication: Vedernikov, Artem I.; Lobova, Natalia A.; Kuzmina, Lyudmila G.; Fomina, Marina V.; Strelenko, Yuri A.; Howard, Judith A. K.; Gromov, Sergey P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• a: 14.46 ± 0.015 Å
• b: 15.02 ± 0.015 Å
• c: 15.044 ± 0.015 Å
• α: 67.677 ± 0.016°
• β: 76.564 ± 0.017°
• γ: 71.319 ± 0.017°
• Cell volume: 2840 ± 5 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1751
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2236
• Weighted residual factors for all reflections included in the refinement: 0.2613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No