Information card for entry 7106440

Structure parameters

• Formula: C28 H20 Cl4 O14 U2
• Calculated formula: C28 H16 Cl4 O14 U2
• SMILES: C1(c2ccc(cc2)Cl)=[O][U]2(=O)(=O)(OC(c3ccc(cc3)Cl)=[O][U]3(=O)(=O)([OH2])([O]=C(c4ccc(cc4)Cl)O2)[O]=C(c2ccc(cc2)Cl)O3)(O1)[OH2]
• 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: 8.5222 ± 0.0009 Å
• b: 10.2842 ± 0.0011 Å
• c: 37.821 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3314.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.315
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No