Information card for entry 1555874

Structure parameters

• Formula: C66 H138 N36 O51
• Calculated formula: C66 H73 N36 O21
• 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: 12.4005 ± 0.0017 Å
• b: 12.7258 ± 0.0018 Å
• c: 34.039 ± 0.005 Å
• α: 83.66 ± 0.003°
• β: 83.95 ± 0.003°
• γ: 82.86 ± 0.004°
• Cell volume: 5274.4 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.2804
• Weighted residual factors for all reflections included in the refinement: 0.3018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No