Information card for entry 4502498

Structure parameters

• Formula: C50 H56 Br2 K2 N20 O17
• Calculated formula: C50 H46 Br2 K2 N20 O17
• SMILES: O.O.[OH2][K]1234[O]=C5N6C7C8N5CN5C(N9C%10C5N5CN8C8=[O][K]%11%12%13([O]=C%14N(CN%10C5=[O]%11)C5C%10N(C(=[O]2)N5C9)CN2C5C9N(CN%11C(N(CN78)C7C%11N(C(=[O]4)N7C6)CN9C2=[O]3)=[O]%12)C(=[O]%13)N5CN%14%10)[OH2])=[O]1.O.[Br-].c1(cccc2ccccc12)O.[Br-].c1(cccc2ccccc12)O
• Title of publication: Design and Synthesis of Self-assembly Supramolecular Entities Based on Noncovalent Interaction of Cucurbit[5]uril, Metal Ions, and Hydroxybenzene or Its Derivatives
• Authors of publication: Feng, Xing; Du, Hao; Chen, Kai; Xiao, Xin; Luo, Shi-Xia; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; Zhang, Xiao-Yi; Wei, Gang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 2901
• a: 11.991 ± 0.003 Å
• b: 15.163 ± 0.004 Å
• c: 15.718 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2857.8 ± 1.3 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: 0.1003
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No