Information card for entry 1553150

Structure parameters

• Formula: C72 H74 I2 N36 O16
• Calculated formula: C72 H74 I2 N36 O16
• SMILES: [I-].[I-].O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N(C5N(C1=O)C4)C2.Nc1ccc(cc1)c1cc[n+](cc1)C.Nc1ccc(cc1)c1cc[n+](cc1)C
• Title of publication: A thermally stable pH-responsive “supramolecular buckle” based on the encapsulation of 4-(4-aminophenyl)-N-methylpyridinium by cucurbit[8]uril
• Authors of publication: Zhou, Tian-You; Qi, Qiao-Yan; Zhang, Ying; Xu, Xiao-Na; Zhao, Xin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1030
• a: 13.093 ± 0.003 Å
• b: 25.621 ± 0.005 Å
• c: 27.14 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9104 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2324
• Weighted residual factors for all reflections included in the refinement: 0.2433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No