Information card for entry 4501419

Structure parameters

• Formula: C84 H334 Cl2 K2 N44 O159
• Calculated formula: C84 H80 Cl2 K2 N44 O32
• SMILES: [K]1234(Cl)([O]5=C6N7CN8C9=[O][K]%10%115(Cl)[O]=C5N%12C%13C%14N5CN9C5C8N8C(=O)N5CN%14C(=O)N%13CN5C9C%13N(C(=[O]%10)N9C%12)CN9C(N%10C%12C9N(CN%13C5=O)C(=O)N%12CN5C(=O)N(C8)C7C5N6C%10)=[O]%11)[O]=C5N6C7N8C(=O)N9C7N5CN5C(N7C%10C5N(C9)C(=O)N%10CN5C9C%10N(CN%11C(=[O]2)N2CN%12C(=[O]1)N(C6)C1C%12N(C(=O)N1C8)CN1C2C%11N(C1=O)CN%10C5=O)C(=[O]4)N9C7)=[O]3.c1cc(ccc1N(=O)=O)O.c1cc(ccc1N(=O)=O)O.c1cc(ccc1N(=O)=O)O.c1cc(ccc1N(=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: 18.076 ± 0.005 Å
• b: 30.754 ± 0.008 Å
• c: 34.191 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19007 ± 9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1992
• Residual factor for significantly intense reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.283
• Weighted residual factors for all reflections included in the refinement: 0.3203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No