Information card for entry 7028643

Structure parameters

• Formula: C42 H94 Ca2 Cd2 Cl8 N28 O40
• Calculated formula: C42 H42 Ca2 Cd2 Cl8 N28 O18
• Title of publication: [CdCl4]2- anion-induced coordination of alkaline earth metal ions to cucurbit[7]uril, corresponding supramolecular self-assemblies and potential application.
• Authors of publication: Zhao, Yi; Liang, Li-Li; Chen, Kai; Ji, Ning-Ning; Cheng, Xiao-Jie; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Zhu, Qian-Jiang; Dong, Nan; Tao, Zhu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 929 - 932
• a: 17.07 ± 0.003 Å
• b: 17.24 ± 0.003 Å
• c: 28.56 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8405 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No