Information card for entry 4501430

Structure parameters

• Formula: C42 H52 K2 N24 O28
• Calculated formula: C42 H40 K2 N24 O26
• SMILES: O.O.O.O.[K]1234[O]=C5N6C7C8N5CN5C(=[O]1)N1C9C5N5CN8C8N7CN7C%10C%11N(CN%12C(=[O]3)N3CN%13C(N(C1)C1C%13N%13C%14=[O][K]%15([O]=8)([O]=C5N9CN1%14)[O]=C1N(C%13)C3C%12N1CN%11C7=[O]%15)=[O]2)C(=[O]4)N%10C6.c1(cccc(c1)N(=O)=O)O.c1(cc(ccc1)N(=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: 11.898 ± 0.002 Å
• b: 15.873 ± 0.003 Å
• c: 14.603 ± 0.003 Å
• α: 90°
• β: 90.604 ± 0.002°
• γ: 90°
• Cell volume: 2757.7 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1152
• 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