Information card for entry 4502503

Structure parameters

• Formula: C42 H56 K2 N22 O27
• Calculated formula: C42 H46 K2 N22 O27
• SMILES: [OH2][K]1234[O]=C5N6CN7C8C9N%10CN%11C%12=[O][K]%13%14%15([OH2])([OH2])[O]=C%10N8CN8C(=[O]%13)N%10C(C68)N5CN5C6C8N(C(=[O]%14)N6C%10)CN6C(=[O]%15)N%10C%13C6N(CN8C5=[O]3)C(N%13CN3C(C%11N(C3=[O]1)CN9C7=[O]2)N%12C%10)=[O]4.O.O.O.O.c1c(cccc1O)O.c1c(cccc1O)O.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: 11.997 ± 0.003 Å
• b: 16.249 ± 0.004 Å
• c: 14.099 ± 0.003 Å
• α: 90°
• β: 91.711 ± 0.003°
• γ: 90°
• Cell volume: 2747.2 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No