Information card for entry 4348358

Structure parameters

• Formula: C36 H25 Br3 Cl N3 O12 U2
• Calculated formula: C36 H22 Br3 Cl N3 O12 U2
• SMILES: O=[U]123(O[U]4(=O)(OC(=[O]4)c4ccc(Br)cc4)([O]=C(O2)c2ccc(Br)cc2)(=O)OC(=O)c2ccc(Br)cc2)([n]2c(c4[n]1c(c1[n]3cccc1)cc(Cl)c4)cccc2)=O.O
• Title of publication: Combining coordination and supramolecular chemistry to explore uranyl assembly in the solid state
• Authors of publication: Carter, Korey P.; Cahill, Christopher L.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 141
• a: 20.7962 ± 0.0008 Å
• b: 7.5283 ± 0.0006 Å
• c: 26.7408 ± 0.0011 Å
• α: 90°
• β: 106.168 ± 0.005°
• γ: 90°
• Cell volume: 4021 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No