Information card for entry 7217899

Structure parameters

• Formula: C106 H130 Cd3 Cl8 N52 O30
• Calculated formula: C106 H130 Cd3 Cl8 N52 O30
• SMILES: C1(=O)N2C3C4N1CN1C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(C2)C2(N%13CN3C(=O)N4CN3C1C5N(C3=O)CN1C6(C)C7(C)N(C1=O)CN1C8C9N(C1=O)CN1C%10C%11N(C1=O)CN(C%13=O)C%122C)C.c1(cc[n+](cc1)CCCC)N1CCCC1.[Cd](Cl)(Cl)([Cl-])[Cl-].[OH2][Cd]([OH2])([OH2])([OH2])([OH2])[OH2].C1N2C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N1C1C%12N%12C(=O)N1CN1C2(C3(C)N(CN2C4C5N(CN3C6C7N(CN4C8(C9(C)N(CN5C%10C%11N(C%12)C5=O)C4=O)C)C3=O)C2=O)C1=O)C.c1(cc[n+](cc1)CCCC)N1CCCC1.[Cd](Cl)(Cl)([Cl-])[Cl-]
• Title of publication: Inclusion of 4-pyrrolidinopyridine derivatives in a symmetrical α,α',δ,δ'-tetramethyl-cucurbit[6]uril and a Ba2±driven pseudorotaxane with characteristic UV absorption changes
• Authors of publication: Yang, Bo; Xiao, Xin; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu; Wei, Gang
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 12.8214 ± 0.0006 Å
• b: 13.6444 ± 0.0013 Å
• c: 22.36 ± 0.002 Å
• α: 82 ± 0.008°
• β: 86.425 ± 0.005°
• γ: 87.378 ± 0.006°
• Cell volume: 3863.3 ± 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: 0.1539
• Residual factor for significantly intense reflections: 0.12
• Weighted residual factors for significantly intense reflections: 0.2914
• Weighted residual factors for all reflections included in the refinement: 0.327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No