Information card for entry 1570510

Structure parameters

• Common name: S5
• Chemical name: S5
• Formula: C60 H46 N4
• Calculated formula: C60 H46 N4
• Title of publication: Cucurbituril-based supramolecular host-guest complexes: single-crystal structures and dual-state fluorescence enhancement.
• Authors of publication: Wang, Hui; Liu, Hui; Wang, Mingsen; Hou, Jiaheng; Li, Yongjun; Wang, Yuancheng; Zhao, Yingjie
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 458 - 465
• a: 15.447 ± 0.002 Å
• b: 5.8857 ± 0.0006 Å
• c: 29.629 ± 0.004 Å
• α: 90°
• β: 91.258 ± 0.005°
• γ: 90°
• Cell volume: 2693.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No