Information card for entry 4036324

Structure parameters

• Formula: C74 H102 Br2 N26 O18
• Calculated formula: C74 H90 Br2 N26 O18
• SMILES: [Br-].[Br-].O=C1N2C34N5C(=O)N6CN7C89N(C(=O)N%10CN%11C(=O)N%12C%13%14N(CN%15C%16%17N(C(=O)N%18CN%19C(=O)N%20C%21%22N(CN%23C(=O)N(C%24%25N(C2)C(=O)N(C%23%25CCCC%24)C%20)C5)C(=O)N(C%19%21CCCC%22)CN(C%15=O)C%17%18CCCC%16)C%12)C(=O)N(C%11%14CCCC%13)CN(C7=O)C8%10CCCC9)CN1C36CCCC4.O.O.O.O.O.O.[n+]1(ccc(c2cc[n+](cc2)CC)cc1)CC
• 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: 12.53 ± 0.01 Å
• b: 14.783 ± 0.012 Å
• c: 22.267 ± 0.018 Å
• α: 94.868 ± 0.009°
• β: 92.011 ± 0.009°
• γ: 104.466 ± 0.008°
• Cell volume: 3973 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2369
• Residual factor for significantly intense reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.2484
• Weighted residual factors for all reflections included in the refinement: 0.2892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No