Information card for entry 4502501

Structure parameters

• Formula: C42 H52 I2 K2 N20 O19
• Calculated formula: C42 H42 I2 K2 N20 O19
• SMILES: [K]1234([OH2])([OH2])[O]=C5N6C7C8N5CN5C(=[O]1)N1C9C5N5C%10N9CN9C%11C%12N(C(=[O]2)N%11C1)CN1C(=[O]3)N2CN3C(N(C6)C6C3N3C%11=[O][K]%13([OH2])([O]=C(N8C5)N7CN6%11)([O]=C5N(C3)C2C1N5CN%12C9=[O]%13)[O]=%10)=[O]4.[I-].O.O.c1(ccc(cc1)O)O.[I-].Oc1ccc(O)cc1
• 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: 12.0852 ± 0.0006 Å
• b: 13.9747 ± 0.0007 Å
• c: 15.8477 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2676.5 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 2 21
• Hall space group symbol: P 2ac 2ac
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No