Information card for entry 7109481

Structure parameters

• Formula: C52 H42 N8 O6 U
• Calculated formula: C52 H42 N8 O6 U
• SMILES: C1(=[O][U]2([O]=C(c3c(c4ccccc4)n[nH]c3c3ccccc3)O2)(O1)(=O)(=O)([n]1ccccc1)[n]1ccccc1)c1c([nH]nc1c1ccccc1)c1ccccc1.c1ccccn1.c1cccnc1
• Title of publication: Uranyl ion coordination with rigid aromatic carboxylates and structural characterization of their complexes
• Authors of publication: Aaron C. Sather; Orion B. Berryman; Curtis E. Moore; Julius Rebek
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6379
• a: 16.8356 ± 0.0011 Å
• b: 9.0753 ± 0.0006 Å
• c: 14.9922 ± 0.001 Å
• α: 90°
• β: 93.824 ± 0.002°
• γ: 90°
• Cell volume: 2285.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No