Information card for entry 4105589

Structure parameters

• Common name: cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene) di-2,6-naphthalenedicarboxylate_10 H2O (I)
• Formula: C62 H66 N10 O18
• Calculated formula: C62 H66 N10 O18
• SMILES: C1n2c[n+](cc2)c2cccc(n2)n2c[n+](cc2)Cc2ccc(Cn3c[n+](cc3)c3cccc(n3)n3c[n+](cc3)Cc3ccc1cc3)cc2.[O-]C(=O)c1cc2c(cc(C(=O)[O-])cc2)cc1.O=C([O-])c1ccc2cc(C(=O)[O-])ccc2c1.O.O.O.O.O.O.O.O.O.O
• Title of publication: Environmentally Responsive Threading, Dethreading, and Fixation of Anion-Induced Pseudorotaxanes
• Authors of publication: Han-Yuan Gong; Brett M. Rambo; Elizabeth Karnas; Vincent M. Lynch; Karin M. Keller; Jonathan L. Sessler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1526 - 1533
• a: 11.018 ± 0.002 Å
• b: 12.439 ± 0.003 Å
• c: 12.576 ± 0.003 Å
• α: 118.73 ± 0.03°
• β: 99.56 ± 0.03°
• γ: 91.47 ± 0.03°
• Cell volume: 1479.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No