Information card for entry 7242952

Structure parameters

• Formula: C86 H86 N36 O20
• Calculated formula: C86 H86 N36 O20
• Title of publication: Self-assembled, optically-active {naphthalene diimide}U{cucurbit[8]uril} ensembles in an aqueous environment
• Authors of publication: Higginbotham, Heather; Maniam, Subashani; Hsia, Tina; Isaacs, Lyle D.; Langford, Steven J.; Bell, Toby D. M.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 14.3621 ± 0.0011 Å
• b: 24.1237 ± 0.0015 Å
• c: 27.1906 ± 0.0018 Å
• α: 90°
• β: 98.023 ± 0.007°
• γ: 90°
• Cell volume: 9328.4 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1844
• Residual factor for significantly intense reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.3416
• Weighted residual factors for all reflections included in the refinement: 0.3728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No