Information card for entry 4349551

Structure parameters

• Formula: C24 H14 Br4 N2 O6 U
• Calculated formula: C24 H14 Br4 N2 O6 U
• SMILES: [U]123([O]=C(O2)c2cc(Br)cc(Br)c2)(=O)(=O)([O]=C(O1)c1cc(Br)cc(Br)c1)[n]1c(c2[n]3cccc2)cccc1
• 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: 10.0684 ± 0.0018 Å
• b: 11.644 ± 0.002 Å
• c: 12.261 ± 0.002 Å
• α: 91.165 ± 0.003°
• β: 113.983 ± 0.002°
• γ: 90.21 ± 0.003°
• Cell volume: 1313 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No