Information card for entry 7058123

Structure parameters

• Chemical name: 1-methyl-4-(2-naphthyl)pyridinium iodide, benzene solvate
• Formula: C22 H20 I N
• Calculated formula: C22 H20 I N
• 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: 14.947 ± 0.0008 Å
• b: 19.1821 ± 0.001 Å
• c: 14.0976 ± 0.0008 Å
• α: 90°
• β: 113.239 ± 0.001°
• γ: 90°
• Cell volume: 3714.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0555
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No