Information card for entry 7052607

Structure parameters

• Formula: C58 H110.5 Br3.5 Cl N33 O40.5
• Calculated formula: C58 H61 Br3.5 Cl1.0005 N33 O16.5
• 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: 25.514 ± 0.004 Å
• b: 27.351 ± 0.004 Å
• c: 12.6917 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8857 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No