Information card for entry 4502499

Structure parameters

• Formula: C50 H56 K2 N22 O23
• Calculated formula: C50 H46 K2 N22 O23
• SMILES: [OH2][K]1234([OH2])[O]=C5N6C7C8N5CN5C(=[O]1)N1C9C5N5C%10N9CN9C%11=[O][K]%12%13([OH2])([O]=C%14N(C%15N(C(=[O]4)N4CN%16C(N%17CN%18C(=[O]2)N(C1)C9C%18N%11CN1C(=[O]%12)N(C%16C%171)CN%14C%154)=[O]3)C6)CN7C(=[O]%13)N8C5)[O]=%10.O.O.N(=O)(=O)[O-].c1(cccc2ccccc12)O.N(=O)(=O)[O-].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: 15.898 ± 0.003 Å
• b: 11.92 ± 0.003 Å
• c: 15.222 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2884.6 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No