Information card for entry 7710721

Structure parameters

• Chemical name: CUST-712
• Formula: C35 H47 Cu N14 O19 S
• Calculated formula: C35 H47 Cu N14 O19 S
• Title of publication: Three layered cucurbit[6]uril-based metal-organic rotaxane networks functionalized by sulfonic groups for proton conduction
• Authors of publication: Li, Ying; Xu, Yan-Jun; Fan, Ming-Yue; Feng, Zhen-Jie; Li, Jun-Jun; Wu, Xue-Song; Sun, Jing; Wang, Xinlong; Su, Zhong-Min
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 15.5994 ± 0.0018 Å
• b: 16.5057 ± 0.0019 Å
• c: 17.149 ± 0.002 Å
• α: 90°
• β: 109.559 ± 0.002°
• γ: 90°
• Cell volume: 4160.7 ± 0.8 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No