Information card for entry 7238647

Structure parameters

• Formula: C50 H90 Ba N22 O31
• Calculated formula: C50 H60 Ba N22 O31
• Title of publication: Ionic radius-dependent self-assembly of closed/opened molecular capsules based on pentacyclopentanocucurbit[5]uril
• Authors of publication: Hu, Ying-Feng; Chen, Kai; Lin, Rui-Lian; Sun, Wen-Qi; Zhu, Jing; Liu, Jing-Xin; Xue, Sai-Feng; Zhu, Qian-Jiang; Tao, Zhu
• Journal of publication: RSC Advances
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 13
• Pages of publication: 5663
• a: 23.864 ± 0.009 Å
• b: 18.914 ± 0.007 Å
• c: 29.501 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13316 ± 9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No