Information card for entry 1555873

Structure parameters

• Formula: C44 H76 Cd2 Cl8 N24 O23
• Calculated formula: C44 H50 Cd2 Cl8 N24 O13
• Title of publication: Mono- and Dihydroxylated Symmetrical Octamethylcucurbiturils and Allylated Derivatives.
• Authors of publication: Shen, Fang-Fang; Chen, Kai; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; Cong, Hang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5544 - 5547
• a: 12.5479 ± 0.0018 Å
• b: 12.643 ± 0.002 Å
• c: 13.1867 ± 0.0019 Å
• α: 62.564 ± 0.003°
• β: 77.54 ± 0.003°
• γ: 80.141 ± 0.004°
• Cell volume: 1806.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No