Information card for entry 7246269

Structure parameters

• Formula: C40 H50 K2 N20 O23 S2
• Calculated formula: C40 H36 K2 N20 O19 S2
• Title of publication: Sulfonate ligand-induced formation of alkali metal–cucurbit[5]uril-based assemblies
• Authors of publication: Xu, Jing; Wang, Qi; Ge, Wei-Wei; Wu, Dong; Redshaw, Carl; Chen, Kai
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 1529 - 1540
• a: 12.274 ± 0.005 Å
• b: 16.173 ± 0.005 Å
• c: 27.018 ± 0.005 Å
• α: 90°
• β: 94.661 ± 0.005°
• γ: 90°
• Cell volume: 5346 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0842
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No