Information card for entry 7106441

Structure parameters

• Formula: C28 H20 Br4 O14 U2
• Calculated formula: C28 H16 Br4 O14 U2
• SMILES: C1(c2ccc(Br)cc2)=[O][U]2(=O)(=O)(O1)([OH2])[O]=C(c1ccc(cc1)Br)O[U]1(=O)(=O)([OH2])([O]=C(c3ccc(cc3)Br)O2)[O]=C(c2ccc(Br)cc2)O1
• Title of publication: Combining coordination and supramolecular chemistry for the formation of uranyl-organic hybrid materials
• Authors of publication: N.P.Deifel; C.L.Cahill
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6114
• a: 19.8826 ± 0.0019 Å
• b: 8.8238 ± 0.0008 Å
• c: 10.1004 ± 0.001 Å
• α: 90°
• β: 92.713 ± 0.001°
• γ: 90°
• Cell volume: 1770 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No