Information card for entry 7058129

Structure parameters

• Chemical name: complex between 3-[4-(2-naphthyl)pyridinium-1-yl]propane-1-sulfonateand cucurbit[8]uril, water solvate
• Formula: C84 H113.4 N34 O37.7 S2
• Calculated formula: C84 H82 N34 O37.7 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: 38.5719 ± 0.0014 Å
• b: 38.5719 ± 0.0014 Å
• c: 14.8762 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22133 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1936
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.3069
• Weighted residual factors for all reflections included in the refinement: 0.3502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No