Information card for entry 1555356

Structure parameters

• Common name: ZWX
• Formula: C98 H156 Cd4 Cl14 Lu2 N56 O62
• Calculated formula: C98 H98 Cd4 Cl14 Lu2 N56 O37
• Title of publication: A Hemimethyl-Substituted Cucurbit[7]uril Derived from 3α-Methyl-glycoluril.
• Authors of publication: Zhao, Wen-Xuan; Wang, Chuan-Zeng; Chen, Li-Xia; Cong, Hang; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Huang, Ying; Tao, Zhu; Zhu, Qian-Jiang
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 5072 - 5075
• a: 35.112 ± 0.002 Å
• b: 12.3662 ± 0.0005 Å
• c: 19.6459 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8530.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1815
• Residual factor for significantly intense reflections: 0.1322
• Weighted residual factors for significantly intense reflections: 0.3694
• Weighted residual factors for all reflections included in the refinement: 0.4214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No