Information card for entry 4502505

Structure parameters

• Formula: C42 H58 K2 N22 O26
• Calculated formula: C42 H50 K2 N22 O26
• SMILES: O.[OH2][K]1234[O]=C5N6CN7C(=[O]1)N1CN8C(=[O]2)N2CN9C(=[O]3)N3CN%10C(N%11CN5C5C6N6CN%12C%13=[O][K]%14%15%16([OH2])[O]=C%17N(CN5C6=[O]%14)C%11C%10N%17CN5C(=[O]%16)N(CN6C(N(CN%13C1C7%12)C8C26)=[O]%15)C9C35)=[O]4.O.O.O.O.O.c1(ccccc1)O.c1ccccc1O.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: 11.85 ± 0.002 Å
• b: 29.48 ± 0.006 Å
• c: 16.069 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5613.5 ± 1.8 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: 0.078
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No