Information card for entry 4502500

Structure parameters

• Formula: C46 H58 K2 N22 O24
• Calculated formula: C46 H54 K2 N22 O24
• SMILES: [K]1234([OH2])([OH2])[O]=C5N6CN7C(N8CN9C(=[O]2)N2CN%10C(=[O]3)N3CN%11C(=[O]4)N4CN5C5C6N6C%12=[O][K]%13%14%15([OH2])[O]=C%16N(CN%17C(=[O]%15)N(CN%15C(=[O]%14)N(C6)C7C8%15)C9C2%17)C%10C3N%16CN2C(N(CN5%12)C4C%112)=[O]%13)=[O]1.Oc1cc2c(cc1)cccc2.O.O.O.O.c1ccccc1.N(=O)(=O)[O-].N(=O)(=O)[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: 11.884 ± 0.002 Å
• b: 15.928 ± 0.003 Å
• c: 29.774 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5635.9 ± 1.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No