Information card for entry 4501425

Structure parameters

• Formula: C54 H80 Ba Cl2 N24 O37
• Calculated formula: C54 H70 Ba Cl2 N24 O32
• Title of publication: Coordination and Supramolecular Self-Assemblies of Alkali and Alkaline Earth Metal Ions to Cucurbit[5]uril in the Presence of Nitrophenol
• Authors of publication: Chen, Kai; Feng, Xing; Liang, Li-Li; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5712
• a: 20.4952 ± 0.0016 Å
• b: 19.6231 ± 0.0016 Å
• c: 19.3671 ± 0.0016 Å
• α: 90°
• β: 103.305 ± 0.002°
• γ: 90°
• Cell volume: 7580 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.058
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No