Information card for entry 4349548

Structure parameters

• Formula: C26 H14 I4 N2 O6 U
• Calculated formula: C26 H14 I4 N2 O6 U
• SMILES: [U]123([O]=C(c4cc(I)ccc4I)O1)(=O)([O]=C(O2)c1cc(I)ccc1I)([n]1cccc2c1c1[n]3cccc1cc2)=O
• Title of publication: Harnessing uranyl oxo atoms via halogen bonding interactions in molecular uranyl materials featuring 2,5-diiodobenzoic acid and N-donor capping ligands
• Authors of publication: Carter, Korey P.; Kalaj, Mark; Cahill, Christopher L.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 65
• a: 19.2039 ± 0.001 Å
• b: 10.5773 ± 0.0005 Å
• c: 28.8136 ± 0.0014 Å
• α: 90°
• β: 96.772 ± 0.007°
• γ: 90°
• Cell volume: 5811.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No