Information card for entry 4501428

Structure parameters

• Formula: C42 H54 K2 N24 O29
• Calculated formula: C42 H40 K2 N24 O27
• SMILES: [K]1234([OH2])([OH2])[O]=C5N6C7C8N5CN5C(=[O]1)N1C9C5N5CN8C8=[O][K]%10%11%12([OH2])[O]=C5N9CN5C9C%13N(C(=[O]2)N9C1)CN1C(=[O]3)N2C3C1N(CN%13C5=[O]%10)C(=[O]%11)N3CN1C3C(N(C(=[O]4)N3C2)C6)N(C1=[O]%12)CN78.O.O.c1cc(ccc1N(=O)=O)O.c1cc(ccc1N(=O)=O)O.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Coordination and Supramolecular Self-Assemblies of Alkali and Alkaline Earth Metal Ions to Cucurbit[5]uril in the Presence of Nitrophenol
• Authors of publication: Chen, Kai; Feng, Xing; Liang, Li-Li; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5712
• a: 12.0327 ± 0.0018 Å
• b: 16.188 ± 0.002 Å
• c: 28.931 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5635.3 ± 1.3 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: 0.0647
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No