Information card for entry 4121479

Structure parameters

• Formula: C46 H46 Cl3 N5 O11 U
• Calculated formula: C46 H46 Cl3 N5 O11 U
• SMILES: c12c(c(c3c4c(c(c5c6cccc7c8c(c(c9c%10c(c(c%11c%12ccc1[o]%12[U](n23)(n45)([n]67)(n89)(n%10%11)(=O)=O)C(=O)OCC)C(=O)OCC)CC)CC)CC)CC)C(=O)OCC)C(=O)OCC.C(Cl)(Cl)Cl
• 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: 9.0834 ± 0.0003 Å
• b: 14.4022 ± 0.0005 Å
• c: 18.6785 ± 0.0008 Å
• α: 68.213 ± 0.002°
• β: 88.702 ± 0.003°
• γ: 88.899 ± 0.002°
• Cell volume: 2268.26 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No