Information card for entry 7045614

Structure parameters

• Formula: C64 H62 N30 O30 S4
• Calculated formula: C64 H58 N30 O28 S4
• Title of publication: Cucurbit[6]uril-based multifunctional supramolecular assemblies: synthesis, removal of Ba(ii) and fluorescence sensing of Fe(iii).
• Authors of publication: Zhang, Xiu-Du; Zhao, Yue; Chen, Kai; Wang, Peng; Kang, Yan-Shang; Wu, Hua; Sun, Wei-Yin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 3958 - 3964
• a: 12.606 ± 0.003 Å
• b: 30.281 ± 0.007 Å
• c: 10.549 ± 0.002 Å
• α: 90°
• β: 100.051 ± 0.005°
• γ: 90°
• Cell volume: 3965 ± 1.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No