Information card for entry 7119854

Structure parameters

• Formula: C36 H64 N16 O16
• Calculated formula: C36 H48 N16 O16
• SMILES: C1(=O)N2C3C(C4N1CN1C5C(C6N7C(=O)N5CN4C(=O)N3CN3C(=O)N4C5C(C3N(C2)C(=O)N5CN2C3C(C(N(C(=O)N3C4)C7)N(C2=O)CN6C1=O)(C)C)(C)C)(C)C)(C)C.O.O.O.O.O.O.O.O
• Title of publication: The smallest cucurbituril analogue with high affinity for Ag().
• Authors of publication: Wu, Yufan; Xu, Lixi; Shen, Yenan; Wang, Yang; Zou, Lei; Wang, Qiaochun; Jiang, Xiaoqing; Liu, Jiansen; Tian, He
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 29
• Pages of publication: 4070 - 4072
• a: 10.972 ± 0.002 Å
• b: 18.773 ± 0.004 Å
• c: 11.281 ± 0.004 Å
• α: 90°
• β: 102.904 ± 0.003°
• γ: 90°
• Cell volume: 2264.9 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2479
• Weighted residual factors for all reflections included in the refinement: 0.293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No