Information card for entry 4124550

Structure parameters

• Common name: cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene) _ 2 benzene-1,3,5-tricarboxylate di-anion_ 12 H2O
• Formula: C56 H66 N10 O24
• Calculated formula: C56 H42 N10 O24
• Title of publication: Multicomponent Self-Assembled Metal-Organic [3]Rotaxanes.
• Authors of publication: Yang, Yu-Dong; Fan, Chuan-Cai; Rambo, Brett M.; Gong, Han-Yuan; Xu, Li-Jin; Xiang, Jun-Feng; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 40
• Pages of publication: 12966 - 12976
• a: 7.1764 ± 0.0014 Å
• b: 13.154 ± 0.003 Å
• c: 15.913 ± 0.003 Å
• α: 85.06 ± 0.03°
• β: 88.03 ± 0.03°
• γ: 76.7 ± 0.03°
• Cell volume: 1456.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1787
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.2438
• Weighted residual factors for all reflections included in the refinement: 0.3296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No