Information card for entry 1515022

Structure parameters

• Formula: C90 H77 N12 O7 U3
• Calculated formula: C90 H77 N12 O7 U3
• SMILES: [U]1234(O[U]567(O[U]89%10(O4)(=O)[n]4cccc%11cccc(N8C=C(c8ccc(cc8)C)C=[N]9c8cccc9ccc[n]%10c89)c4%11)(=O)[n]4cccc8cccc([N]5=CC(=CN6c5cccc6ccc[n]7c56)c5ccc(cc5)C)c48)(=O)[n]4cccc5cccc(N1C=C(c1ccc(cc1)C)C=[N]2c1cccc2ccc[n]3c12)c45.O(C(C)C)C(C)C
• Title of publication: Magnetic communication and reactivity of a stable homometallic cation‒cation trimer of pentavalent uranyl
• Authors of publication: Chatelain, Lucile; Mougel, Victor; Pécaut, Jacques; Mazzanti, Marinella
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1075
• a: 16.7294 ± 0.0013 Å
• b: 16.6323 ± 0.0007 Å
• c: 29.5917 ± 0.0011 Å
• α: 90°
• β: 90.954 ± 0.005°
• γ: 90°
• Cell volume: 8232.7 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No