Information card for entry 4121480

Structure parameters

• Formula: C48 H0 N9 O4 S0
• Calculated formula: C49 H61 N5 O11 S2
• SMILES: c1cc2c3c(c(c(c4c(c(c([nH]4)c4oc(c5[nH]c(c6c(c(c(c(n2)c1)[nH]6)CC)CC)c(c5C(=O)OCC)C(=O)OCC)cc4)C(=O)OCC)C(=O)OCC)[nH]3)CC)CC.O=S(C)C.O=S(C)C
• Title of publication: A Hybrid Macrocycle with a Pyridine Subunit Displays Aromatic Character upon Uranyl Cation Complexation.
• Authors of publication: Ho, I-Ting; Zhang, Zhan; Ishida, Masatoshi; Lynch, Vincent M.; Cha, Won-Young; Sung, Young Mo; Kim, Dongho; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 11
• Pages of publication: 4281 - 4286
• a: 14.1607 ± 0.0009 Å
• b: 21.6697 ± 0.0014 Å
• c: 16.7388 ± 0.0009 Å
• α: 90°
• β: 106.766 ± 0.004°
• γ: 90°
• Cell volume: 4918.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.762
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No