Information card for entry 1516417

Structure parameters

• Formula: C54 H78 I2 N26 O20
• Calculated formula: C54 H62 I2 N26 O20
• SMILES: [I-].[I-].O=C1N2C3(N4C(=O)N5C3(N1CN1C(=O)N3C6N(C(=O)N(C16)C5)CN1C(=O)N5C6(N(C(=O)N(C16C)C3)CN1C(=O)N3C6N(C(=O)N(C16)C5)CN1C(=O)N5C6(N(C(=O)N(C16C)C3)CN1C(=O)N(C3N(C(=O)N(C13)C5)C4)C2)C)C)C)C.[n+]1(ccc(c2cc[n+](C)cc2)cc1)C.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: 11.8818 ± 0.0002 Å
• b: 24.8098 ± 0.0004 Å
• c: 22.2737 ± 0.0004 Å
• α: 90°
• β: 92.249 ± 0.002°
• γ: 90°
• Cell volume: 6560.9 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No