Information card for entry 4124552

Structure parameters

• Common name: cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene) _benzene-1,3,5-tricarboxylate tri-anion_OH-_17 H2O_2 DMF
• Formula: C53 H86 N12 O26
• Calculated formula: C50 H44 N11 O9
• SMILES: [O-]C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)[O-].[OH-].O.O=CN(C)C.n12c[n+](cc1)c1nc(n3c[n+](cc3)Cc3ccc(cc3)Cn3c[n+](cc3)c3nc(n4c[n+](cc4)Cc4ccc(cc4)C2)ccc3)ccc1
• 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: 14.082 ± 0.003 Å
• b: 15.521 ± 0.003 Å
• c: 16.805 ± 0.003 Å
• α: 67.27 ± 0.03°
• β: 71.23 ± 0.03°
• γ: 78.83 ± 0.03°
• Cell volume: 3197.4 ± 1.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1222
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No