Information card for entry 1516418

Structure parameters

• Formula: C45 H92 N24 O32
• Calculated formula: C45 H54 N24 O32
• SMILES: O=C1N2C3(N4C(=O)N5C3(N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5C6(N(C(=O)N(C3)C16C)CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5C6(N(C(=O)N(C3)C16C)CN1C(=O)N(C3N(C(=O)N(C5)C13)C4)C2)C)C)C)C.O=C(C)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Remarkable salt effect on stability of supramolecular complex between modified cucurbit[6]uril and methylviologen in aqueous media.
• Authors of publication: Khan, Muhammad S. A.; Heger, Dominik; Necas, Marek; Sindelar, Vladimir
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 32
• Pages of publication: 11054 - 11057
• a: 11.649 ± 0.009 Å
• b: 16.574 ± 0.014 Å
• c: 17.187 ± 0.017 Å
• α: 90.1 ± 0.07°
• β: 102.57 ± 0.08°
• γ: 98.12 ± 0.07°
• Cell volume: 3204 ± 5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1513
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No