Information card for entry 4036323

Structure parameters

• Formula: C138 H242 Br Cl2 K N50 O60
• Calculated formula: C138 H164 Br Cl2 K N50 O50
• SMILES: [K]12([O]=C3N4C56N7CN8C9%10N(C4)C(=[O]1)N1CN4C(=O)N%11CN%12C(=O)N%13CN%14C%15%16N(C(=O)N%17CN%18C%19%20N(C(=O)N%21C%20(N(CN(C7=O)C6(N3C%21)CCCC5)C%18=O)CCCC%19)CN(C%14=O)C%16%17CCCC%15)CN3C5%13CCCCC%125N(C3=O)CN3C(=O)N(C54CCCCC%1135)CN(C8=O)C%101CCCC9)([O]=C1N3CN4C(=[O]2)N2C56N7CN8C9%10N(C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C%17%18N(CN%19C(=O)N(CN%20C(=O)N(CN(C%10%11CCCC9)C8=O)C8%12CCCCC%13%208)C8%14CCCCC%15%198)C(=O)N8C%18(N(CN1C19N(C8)C(=O)N(CN(C46CCCC5)C7=O)C39CCCC1)C%16=O)CCCC%17)C2)([OH2])([OH2])[OH2].[n+]1(ccc(c2cc[n+](CCCC)cc2)cc1)CCCC.[Br-].[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: The Binding Interactions between Cyclohexanocucurbit[6]uril and Alkyl Viologens Give Rise to a Range of Diverse Structures in the Solid and the Solution Phases.
• Authors of publication: Lin, Rui-Lian; Li, Jia-Qing; Liu, Jing-Xin; Kaifer, Angel E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10505 - 10511
• a: 12.9606 ± 0.0008 Å
• b: 22.3961 ± 0.0013 Å
• c: 31.1055 ± 0.0018 Å
• α: 104.965 ± 0.002°
• β: 95.413 ± 0.002°
• γ: 99.865 ± 0.002°
• Cell volume: 8502.1 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1925
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2548
• Weighted residual factors for all reflections included in the refinement: 0.2948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No