Information card for entry 4348354

Structure parameters

• Formula: C36 H26 Br3 N3 O12 U2
• Calculated formula: C36 H23 Br3 N3 O12 U2
• SMILES: [U]123(=O)(=O)([O]=C(O[U]4(=O)(=O)([O]=C(O4)c4ccc(Br)cc4)(OC(=O)c4ccc(Br)cc4)O3)c3ccc(Br)cc3)[n]3c(c4[n]2cccc4)cccc3c2[n]1cccc2.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: 20.6384 ± 0.0009 Å
• b: 7.4578 ± 0.0003 Å
• c: 26.5728 ± 0.0012 Å
• α: 90°
• β: 105.647 ± 0.006°
• γ: 90°
• Cell volume: 3938.4 ± 0.3 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: 0.0784
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No