Information card for entry 4036322

Structure parameters

• Formula: C136 H228 Br2 N50 O55
• Calculated formula: C136 H166 Br N50 O50
• SMILES: [Br-].[n+]1(CCC)ccc(cc1)c1cc[n+](cc1)CCC.O=C1N2C34N5CN6C78N(C(=O)N9C7(N(CN7C%10%11N(C(=O)N%12CN%13C%14%15N(CN(C7=O)C%11%12CCCC%10)C(=O)N7CN%10C(=O)N%11C%12%16N(C(=O)N(CN(C%13=O)C%157CCCC%14)C%10%16CCCC%12)CN7C(=O)N%10CN1C4(N(C5=O)CN1C(=O)N(C47CCCCC%1014)C%11)CCCC3)C9)C6=O)CCCC8)C2.O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C89N%10C(=O)N%11C8(N(CN8C%12%13N(C(=O)N%14CN%15C(=O)N%16CN%17C%18(N1CN1C(=O)N(CN(C%12%14CCCC%13)C8=O)C8%15C%161CCCC8)CCCCC2%18N(C%17=O)CN1C(=O)N(CN2C(=O)N(C86CCCCC528)C%10)C24CCCCC312)C%11)C7=O)CCCC9.O.O.O.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: 19.034 ± 0.007 Å
• b: 19.358 ± 0.01 Å
• c: 27.771 ± 0.01 Å
• α: 73.896 ± 0.018°
• β: 71.58 ± 0.012°
• γ: 60.691 ± 0.011°
• Cell volume: 8372 ± 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: 0.1313
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No