Information card for entry 2108096

Structure parameters

• Formula: C14 H6 Br2 I2 O6 U
• Calculated formula: C14 H6 Br2 I2 O6 U
• SMILES: [U]123([O](C(c4cc(cc(c4)Br)I)=[O]1)[U]1([O]2C(c2cc(cc(c2)Br)I)=[O]1)(OC(=O)c1cc(I)cc(Br)c1)(=O)=O)([O]=C(O[U]12([O](C(c4cc(cc(c4)Br)I)=[O]1)[U]1([O]2C(c2cc(cc(c2)Br)I)=[O]1)(OC(=O)c1cc(I)cc(Br)c1)(=O)=O)([O]=C(O3)c1cc(I)cc(Br)c1)(=O)=O)c1cc(I)cc(Br)c1)(=O)=O
• Title of publication: Utilizing bifurcated halogen-bonding interactions with the uranyl oxo group in the assembly of a UO~2~‒3-bromo-5-iodobenzoic acid coordination polymer
• Authors of publication: Kalaj, Mark; Carter, Korey P.; Cahill, Christopher L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 234 - 239
• a: 9.589 ± 0.004 Å
• b: 17.193 ± 0.008 Å
• c: 12.241 ± 0.006 Å
• α: 90°
• β: 101.085 ± 0.007°
• γ: 90°
• Cell volume: 1980.4 ± 1.6 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: 0.0627
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes