Information card for entry 1553812

Structure parameters

• Formula: C62 H108 Cl10 N26 O28 Zn2
• Calculated formula: C62 H74 Cl10 N26 O22 Zn2
• SMILES: C1CC23N4C(=O)N5C3(C1)N1CN3C67CCCC86N(CN6C9%10CCCC%119N(CN9C(=O)N%12CN%13C%14%15CCCC%16%14N(CN%14C%17%18CCCC%17(N(CN2C1=O)C%14=O)N(C4)C(=O)N%18CN%16C%13=O)C(=O)N%15CN1C2%12CCCC92N(C1=O)CN%11C(=O)N%10CN8C3=O)C6=O)C(=O)N7C5.C(c1ccc(C[NH3+])cc1)[NH3+].[Cl-].Cl[Zn](Cl)([Cl-])[Cl-].O.O.O.O.O.[Cl-].Cl[Zn](Cl)([Cl-])[Cl-].O.O.O.O.O
• 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: 12.315 ± 0.004 Å
• b: 12.875 ± 0.004 Å
• c: 15.525 ± 0.006 Å
• α: 75.131 ± 0.011°
• β: 70.361 ± 0.011°
• γ: 77.82 ± 0.01°
• Cell volume: 2219.6 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2457
• Weighted residual factors for all reflections included in the refinement: 0.2745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No