Information card for entry 7116775

Structure parameters

• Formula: C36 H27 Mg3 Na5 O81 U9
• Calculated formula: C36 H27 Mg3 Na5 O81 U9
• SMILES: [U]1234(=O)([O]5[U]678(=O)([O]2C(CC(O1)=O)(CC(=O)O[U]129(=O)([O]%10[U]%11%12%13(=O)(OC(=O)CC([O]1%11)(CC(=O)O[U]1%11%14(=O)([O]%15[U]%16%17(=O)(OC(=O)CC([O]1%16)(CC(=O)O8)C(O%11)=O)(=[O][Mg]([OH2])([OH2])([OH2])([OH2])[OH2])OC(=O)CC18[O]%17[U]%15([OH]%14)(=O)(OC8=O)(=O)OC(=O)CC8([O]%13[U]%10([OH]9)(OC(=O)CC9([O]4[U]5([OH]7)(=O)(OC9=O)(=O)OC(=O)C1)CC(O3)=O)(=O)(OC8=O)O)CC(O%12)=O)=O)C(O2)=O)=[O][Mg]([OH2])([OH2])([OH2])([OH2])[OH2])=O)C(O6)=O)=O)=[O][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].[Na+].[Na+].[Na+].[Na+]
• Title of publication: Chemical controls on uranyl citrate speciation and the self-assembly of nanoscale macrocycles and sandwich complexes in aqueous solutions
• Authors of publication: M. Basile; D. K. Unruh; K. Gojdas; E. Flores; L. Streicher; T. Z. Forbes
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5306
• a: 17.4123 ± 0.0005 Å
• b: 17.4123 ± 0.0005 Å
• c: 17.8443 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4685.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No