Information card for entry 1553808

Structure parameters

• Formula: C62 H102 Cl8 N26 O21 Zn2
• Calculated formula: C62 H82 Cl8 N26 O12 Zn2
• SMILES: C1(=O)N2CN3C45C6(N7CN8C(=O)N9CN%10C(=O)N%11C%12%13C%10(N(C(=O)N%12CN%10C(=O)N%12CN%14C(=O)N%15CN1C1%16C2(N(C(=O)N1CN1C2%15C%14(N(C1=O)CN1C%14%12C%10(CCC%14)N(C1=O)C%11)CCC2)CN5C7=O)CCC%16)CN1C29C8(N(C1=O)CN6C3=O)CCC2)CCC%13)CCC4.C(CCCCCCC[NH3+])[NH3+].Cl[Zn](Cl)([Cl-])[Cl-].Cl[Zn](Cl)([Cl-])[Cl-]
• Title of publication: Endo/exo binding of alkyl and aryl diammonium ions by cyclopentanocucurbit[6]uril
• Authors of publication: Qu, Yun-Xia; Lin, Rui-Lian; Zhang, Yun-Qian; Zhou, Kai-Zhi; Zhou, Qing-Di; Zhu, Qian-Jiang; Tao, Zhu; Ma, Pei-Hua; Liu, Jing-Xin; Wei, Gang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1799
• a: 29.3492 ± 0.0015 Å
• b: 12.5025 ± 0.0006 Å
• c: 25.3876 ± 0.0013 Å
• α: 90°
• β: 113.65 ± 0.003°
• γ: 90°
• Cell volume: 8533.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2427
• Weighted residual factors for all reflections included in the refinement: 0.253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No