Information card for entry 7129572

Structure parameters

• Formula: C140 H148 N8 O60 U5
• Calculated formula: C140 H148 N8 O60 U5
• SMILES: [U]1234([OH]5[U]67(=O)([O]2[C@H]2O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2[N]4=Cc2c(O1)ccc1ccccc21)COC(=O)C)(=O)Oc1ccc2ccccc2c1C=[N]7[C@H]1[C@@H]([O]6[U]245(=O)(=O)Oc5ccc6c(c5C=[N]4[C@H]4[C@@H]([O]32)O[C@@H]([C@@H](OC(=O)C)[C@@H]4OC(=O)C)COC(=O)C)cccc6)O[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C)(=O)=O.[U]123([O]4[U]5([O]2[C@H]2O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2[N]3=Cc2c3ccccc3ccc2O1)COC(=O)C)(=O)([OH2])(=O)Oc1ccc2c(c1C=[N]5[C@H]1[C@@H]4O[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C)cccc2)(=O)(=O)[O]=C(N)c1ccccc1.[OH3+].O(CC)CC.N#Cc1ccccc1.N#Cc1ccccc1
• Title of publication: Insights at the molecular level into the formation of oxo-bridged trinuclear uranyl complexes
• Authors of publication: Schaper, Gerrit; Wenzel, Marco; Schwarzenbolz, Uwe; Steup, Johannes; Hennersdorf, Felix; Henle, Thomas; Lindoy, Leonard F.; Weigand, Jan J.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 20.8958 ± 0.0001 Å
• b: 23.1386 ± 0.0001 Å
• c: 40.8871 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19768.9 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No