Information card for entry 7246268

Structure parameters

• Formula: C40 H52 Cs K N20 O24 S2
• Calculated formula: C40 H36 Cs K N20 O20 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: 12.681 ± 0.005 Å
• b: 16.214 ± 0.005 Å
• c: 27.109 ± 0.005 Å
• α: 90 ± 0.005°
• β: 96.033 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5543 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1231
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2363
• Weighted residual factors for all reflections included in the refinement: 0.2549
• 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: Yes
• Has Fobs: No