Information card for entry 7052606

Structure parameters

• Formula: C66 H104 Br2 N34 O34
• Calculated formula: C66 H72 Br2.0013 N34 O18
• Title of publication: Host‒guest complexes of cucurbit[8]uril with some pentaerythritol derivative guests
• Authors of publication: Li, Xian-Mei; Fan, Fan; Lu, Jing-Song; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; Lawrance, Geofferey A.; Wei, Gang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 5
• Pages of publication: 1088
• a: 18.139 ± 0.005 Å
• b: 21.311 ± 0.005 Å
• c: 22.34 ± 0.006 Å
• α: 90°
• β: 90.915 ± 0.003°
• γ: 90°
• Cell volume: 8635 ± 4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No