Information card for entry 4303872

Structure parameters

• Common name: 3,4-thiophene-bis-Me-3,2-HOPO uranyl complex
• Formula: C21 H21 N5 O9 S U
• Calculated formula: C21 H21 N5 O9 S U
• SMILES: [U]123(=O)(=O)([O]=c4n(C)ccc(c4O1)C(=O)Nc1cscc1NC(=O)c1ccn(c(=[O]3)c1O2)C)[O]=CN(C)C
• Title of publication: Designing the Ideal Uranyl Ligand: a Sterically Induced Speciation Change in Complexes with Thiophene-Bridged Bis(3-hydroxy-N-methylpyridin-2-one)(1)
• Authors of publication: Géza Szigethy; Kenneth N. Raymond
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11489 - 11491
• a: 7.1702 ± 0.0009 Å
• b: 16.166 ± 0.002 Å
• c: 20.461 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2371.7 ± 0.5 ų
• Cell temperature: 156 ± 2 K
• Ambient diffraction temperature: 156 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No