Information card for entry 7710722

Structure parameters

• Chemical name: CUST-713
• Formula: C34 H47 Cu N14 O20 S
• Calculated formula: C34 H35 Cu N14 O14 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: 14.8654 ± 0.0005 Å
• b: 15.1748 ± 0.0005 Å
• c: 20.4442 ± 0.0007 Å
• α: 90°
• β: 108.31 ± 0.002°
• γ: 90°
• Cell volume: 4378.3 ± 0.3 ų
• Cell temperature: 297.2 K
• Ambient diffraction temperature: 297.2 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: 0.0691
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No