Information card for entry 4503579

Structure parameters

• Formula: C50 H72 Br2 N28 O20
• Calculated formula: C50 H72 Br2 N28 O20
• Title of publication: Pseudopolyrotaxanes of Cucurbit[6]uril: A Novel Three-Dimensional Network Self-Assembled by (H2O)3Clusters and Br−(H2O)3Anion Clusters
• Authors of publication: Sun, Xuzhuo; Li, Bo; Zhou, Qiongbo; Zhang, Haibo; Cheng, Gongzhen; Zhou, Xiaohai
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 2970
• a: 12.2318 ± 0.0007 Å
• b: 21.2625 ± 0.0012 Å
• c: 12.6303 ± 0.0007 Å
• α: 90°
• β: 111.911 ± 0.001°
• γ: 90°
• Cell volume: 3047.6 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No