Information card for entry 1573428

Structure parameters

• Formula: C55 H69 N10 O14 P S2 U3
• Calculated formula: C55 H69 N10 O14 P S2 U3
• SMILES: [U]1234([O]5[U]67([O]8[U]95([O]=C(N=C8c5[n]6c(C(=N\C(=S)N(CC)CC)\O7)ccc5)N(CC)CC)(=O)(=O)[O]=C(N=C([O]49)c4[n]1c(C(=N\C(=S)N(CC)CC)\O3)ccc4)N(CC)CC)(=O)(=O)[O]2C)(=O)=O.[P+](CC)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.752 ± 0.001 Å
• b: 18.341 ± 0.001 Å
• c: 28.125 ± 0.002 Å
• α: 90°
• β: 103.02 ± 0.003°
• γ: 90°
• Cell volume: 6408.9 ± 0.8 ų
• Cell temperature: 203.15 K
• Ambient diffraction temperature: 203.15 K
• Number of distinct elements: 7
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No