Information card for entry 4348353

Structure parameters

• Formula: C29 H17 Br4 N3 O6 U
• Calculated formula: C29 H17 Br4 N3 O6 U
• SMILES: [U]12(=O)(=O)(OC(=O)c3cc(Br)cc(Br)c3)([n]3c(cccc3)c3[n]1c(c1[n]2cccc1)ccc3)OC(=O)c1cc(Br)cc(Br)c1
• 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: 13.8471 ± 0.001 Å
• b: 17.059 ± 0.0012 Å
• c: 14.0709 ± 0.001 Å
• α: 90°
• β: 115.488 ± 0.001°
• γ: 90°
• Cell volume: 3000.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No