Information card for entry 7154559

Structure parameters

• Formula: C42 H68 Cl4 N26 O23 Zn
• Calculated formula: C42 H56 Cl4 N26 O17 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].c1c(ccc(c1)[NH3+])[NH3+].C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C4C7N(CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(C5)C5C%12N(C(=O)N5CN6C1=O)CN1C%11C%10N(C1=O)CN1C9C8N(C1=O)CN7C3=O)C(=O)N4C2.O.O.O.O.O
• Title of publication: Mixed behavior of p-phenylenediaminium guest binding with the inverted cucurbit[6]uril host.
• Authors of publication: Zhang, De-Qing; Lin, Rui-Lian; Sun, Wen-Qi; Tao, Zhu; Zhu, Qian-Jian; Liu, Jing-Xin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 30
• Pages of publication: 8330 - 8334
• a: 16.4668 ± 0.001 Å
• b: 19.1843 ± 0.0012 Å
• c: 21.8267 ± 0.0013 Å
• α: 90°
• β: 110.312 ± 0.002°
• γ: 90°
• Cell volume: 6466.4 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.2428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No