Information card for entry 4508883

Structure parameters

• Formula: C H Ba Cl N O
• Calculated formula: C3 H3 Ba0.2 Cl0.3 N2.1 O2
• Title of publication: Molecular Capsules Based on Cucurbit[5]uril Encapsulating “Naked” Anion Chlorine
• Authors of publication: Liu, Jing-Xin; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 2611
• a: 12.129 ± 0.002 Å
• b: 15.477 ± 0.003 Å
• c: 24.098 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4523.7 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.661
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No