Information card for entry 7058127

Structure parameters

• Chemical name: 3-[4-(2-naphthyl)pyridinium-1-yl]propane-1-sulfonate,benzene and water solvate
• Formula: C21 H24 N O5 S
• Calculated formula: C21 H24 N O5 S
• 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: 8.2091 ± 0.0003 Å
• b: 9.6979 ± 0.0004 Å
• c: 13.7643 ± 0.0005 Å
• α: 72.984 ± 0.001°
• β: 84.057 ± 0.001°
• γ: 65.762 ± 0.001°
• Cell volume: 955.28 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No