Information card for entry 1573426

Structure parameters

• Formula: C40 H65 N11 O15 S2 U3
• Calculated formula: C40 H65 N11 O15 S2 U3
• SMILES: [U]1234([O]5[U]67([O]8[U]95([O]=C(N=C([O]39)c3[n]1c(/C(=N/C(=S)N(CC)CC)O2)ccc3)N(CC)CC)(=O)(=O)[O]=C(N=C8c1[n]6c(/C(=N/C(=S)N(CC)CC)O7)ccc1)N(CC)CC)(=O)(=O)[OH]4)(=O)=O.[NH+](CC)(CC)CC.O
• Title of publication: Uranium-Mediated Thiourea/Urea Conversion on Chelating Ligands
• Authors of publication: Noufele, Christelle Njiki; Roca Jungfer, Maximilian; Hagenbach, Adelheid; Nguyen, Hung Huy; Abram, Ulrich
• Journal of publication: Inorganics
• Year of publication: 2024
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 295
• a: 38.356 ± 0.002 Å
• b: 9.525 ± 0.001 Å
• c: 34.782 ± 0.002 Å
• α: 90°
• β: 110.67 ± 0.02°
• γ: 90°
• Cell volume: 11889 ± 2 ų
• Cell temperature: 203.15 K
• Ambient diffraction temperature: 203.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No