Information card for entry 4348357

Structure parameters

• Formula: C36 H20 Br6 Cl N3 O11 U2
• Calculated formula: C36 H19 Br6 Cl N3 O11 U2
• SMILES: [U]123(=O)(=O)(O[U]4([O]=C(O4)c4cc(Br)cc(Br)c4)(=O)(=O)([O]=C(O1)c1cc(Br)cc(Br)c1)OC(=O)c1cc(Br)cc(Br)c1)[n]1c(c4[n]3c(cc(Cl)c4)c3[n]2cccc3)cccc1
• 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: 18.8629 ± 0.0013 Å
• b: 8.6591 ± 0.0006 Å
• c: 26.9328 ± 0.0019 Å
• α: 90°
• β: 107.231 ± 0.003°
• γ: 90°
• Cell volume: 4201.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No