Information card for entry 4349550

Structure parameters

• Formula: C29 H16 Cl I4 N3 O6 U
• Calculated formula: C29 H16 Cl I4 N3 O6 U
• SMILES: [U]12(=O)(=O)(OC(=O)c3c(I)ccc(I)c3)([n]3c(c4[n]1c(c1[n]2cccc1)cc(Cl)c4)cccc3)OC(=O)c1c(I)ccc(I)c1
• 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: 15.72 ± 0.007 Å
• b: 16.555 ± 0.008 Å
• c: 13.408 ± 0.007 Å
• α: 90°
• β: 106.011 ± 0.006°
• γ: 90°
• Cell volume: 3354 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0864
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No