Information card for entry 7058126

Structure parameters

• Chemical name: 1-butyl-4-(2-naphthyl)pyridinium iodide
• Formula: C19 H20 I N
• Calculated formula: C19 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
• Journal volume: 43
• Journal issue: 9
• Pages of publication: 3673 - 3689
• a: 15.871 ± 0.006 Å
• b: 15.739 ± 0.008 Å
• c: 15.215 ± 0.006 Å
• α: 90°
• β: 98.826 ± 0.004°
• γ: 90°
• Cell volume: 3756 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2212
• Residual factor for significantly intense reflections: 0.1318
• Weighted residual factors for significantly intense reflections: 0.3853
• Weighted residual factors for all reflections included in the refinement: 0.4247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No