Information card for entry 4331751

Structure parameters

• Formula: C48 H36 N4 O24 S4 U2
• Calculated formula: C48 H36 N4 O24 S4 U2
• SMILES: [U]123(=O)(=O)([O]=C(c4c(cccc4)S(=O)(=O)O1)O[U]14(=O)(=O)([O]=C(c5c(cccc5)S(=O)(=O)O1)O3)OC(=O)c1c(S(=O)(=O)O4)cccc1)OC(=O)c1c(S(=O)(=O)O2)cccc1.[nH+]1ccc(cc1)c1cc[nH+]cc1.[nH+]1ccc(cc1)c1cc[nH+]cc1
• Title of publication: Sulfonate Complexes of Actinide Ions: Structural Diversity in Uranyl Complexes with 2-Sulfobenzoate
• Authors of publication: Pierre Thuéry
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 435 - 447
• a: 10.7449 ± 0.0003 Å
• b: 23.4648 ± 0.001 Å
• c: 10.1872 ± 0.0004 Å
• α: 90°
• β: 95.448 ± 0.003°
• γ: 90°
• Cell volume: 2556.87 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0711
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No