Information card for entry 1553809

Structure parameters

• Formula: C60 H68 Cl8 N26 O28 Zn2
• Calculated formula: C60 H70 Cl8 N26 O12 Zn2
• SMILES: C1(=O)N2C34C5(N1CN1C(=O)N6C78C1(N1CN5C(=O)N3CN3C(=O)N5CN9C(=O)N%10CN%11C(=O)N%12CN%13C%14%15C(N(C6)C(=O)N%15CN6C%15%12C%11(N(C6=O)CN6C%11%10C9(N(C6=O)CN6C95C3(CCC9)N(C6=O)C2)CCC%11)CCC%15)(CCC%14)N(CN7C1=O)C%13=O)CCC8)CCC4.c1(ccc(cc1)[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: 27.52 ± 0.003 Å
• b: 17.25 ± 0.003 Å
• c: 18.358 ± 0.003 Å
• α: 90°
• β: 94.006 ± 0.007°
• γ: 90°
• Cell volume: 8694 ± 2 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: 0.1071
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.2108
• Weighted residual factors for all reflections included in the refinement: 0.2315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No