Information card for entry 4037468

Structure parameters

• Formula: C154 H170 I3 K2 N86 O67
• Calculated formula: C154 H170 I3 K2 N86 O67
• SMILES: [K]12345[O]6=C7N8C9N%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%21C%22N(C(=O)N(C%20%22)CN%20C(=O)N(C%18C%19%20)CN%18C(=O)N(C%16C%17%18)CN%16C(=O)N(C%14C%15%16)CN%14C(=[O][K]%15%166([O]3=C3N6CN%17C(=[O]2)N2CN%18C(=O)N%19C%20N%22C(=O)N(C%18%20)CN%18C(=O)N(C%17C2%18)CN2C(=O)N%17C(N3CN3C(=[O]%15)N%15C%18N(C(=O)N(C%17)C3%18)CN3C(=O)N%17C%18N(C(=O)N(C%15)C3%18)CN3C(=O)N%15C%18N(C(=O)N(C%17)C3%18)CN3C(=O)N(C%17N(C(=O)N(C%15)C3%17)C%19)C%22)C62)[O]4=C2N3C4N6C(=O)N%15C4N2CN2C4N(C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%22CN%23C(=O)N%24CN%25C(=O)N%26CN%27C(=O)N(C6)C6N(C3)C(N(C%276)CN3C(=O)N(C%25C%263)CN3C(=O)N(C%23C%243)CN3C(=O)N(C%20C%223)CN3C(=O)N(C%18C%193)CN(C2=[O]%16)C4%17)=[O]5)C%15)N(C%12C%13%14)CN7C9%11)CN2C3N(C(=O)N(C%10)C3N(C8)C2=[O]1)C%21.[I-].[I-].[I-].C1CCC[N+]1=C1C2CC3CC1CC(C2)C3.C1CCC[N+]1=C1C2CC3CC1CC(C2)C3.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Inhibition and Stabilization: Cucurbituril Induced Distinct Effects on the Schiff Base Reaction.
• Authors of publication: Gong, Wanjun; Ma, Jun; Zhao, Zhiyong; Gao, Fang; Liang, Feng; Zhang, Haijun; Liu, Simin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 3298 - 3301
• a: 23.6277 ± 0.0009 Å
• b: 24.7861 ± 0.001 Å
• c: 39.6556 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23223.8 ± 1.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• 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: 0.1812
• Residual factor for significantly intense reflections: 0.1375
• Weighted residual factors for significantly intense reflections: 0.3117
• Weighted residual factors for all reflections included in the refinement: 0.3548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No