Information card for entry 1553810

Structure parameters

• Formula: C58 H94 Cl6 N26 O22 Zn2
• Calculated formula: C58 H74 Cl6 N26 O14 Zn2
• SMILES: C1(=O)N2C34C5(N6C(=O)N3CN3C(=O)N7CN8C(=O)N9CN%10C(=O)N%11C%12%13C%10(N(C(=O)N%12CN%10C(=O)N%12CN%14C(=O)N(CN15)C15C%14(N(C(=O)N1C6)CN1C6%12C%10(CCC6)N(C1=O)C%11)CCC5)CN1C59C8(N(C1=O)CN1C67C3(CCC6)N(C1=O)C2)CCC5)CCC%13)CCC4.C(C[NH3+])CC[NH3+].O[Zn](Cl)(Cl)Cl.Cl[Zn](Cl)(Cl)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: 12.2894 ± 0.0018 Å
• b: 12.4667 ± 0.0017 Å
• c: 14.986 ± 0.002 Å
• α: 73.289 ± 0.004°
• β: 84.747 ± 0.004°
• γ: 62.451 ± 0.004°
• Cell volume: 1947.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.076
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No