Information card for entry 4124549

Structure parameters

• Formula: C74 H46 N10 O36
• Calculated formula: C74 H54 N10 O36
• SMILES: C1n2cc[n+](c2)c2cccc(n2)n2c[n+](cc2)Cc2ccc(Cn3c[n+](cc3)c3cccc(n3)n3c[n+](cc3)Cc3ccc1cc3)cc2.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)[O-].OC(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O.O.O.O.O.O.O.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)[O-].OC(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O.O.O.O.O.O.O
• 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: 6.9811 ± 0.0008 Å
• b: 16.0997 ± 0.0015 Å
• c: 17.343 ± 0.0016 Å
• α: 105.313 ± 0.003°
• β: 93.975 ± 0.004°
• γ: 102.06 ± 0.004°
• Cell volume: 1822.5 ± 0.3 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: 0.094
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No