Information card for entry 7112554

Structure parameters

• Formula: C96 H104 N16 O13 U4
• Calculated formula: C96 H104 N16 O13 U4
• SMILES: N1(C)CC[N]2[U]3(Oc4ccccc4C=[N]3CC1)(Oc1c(C=2)cccc1)(O[U]123([N](=Cc4c(O2)cccc4)CCN(C)CC[N]1=Cc1ccccc1O3)=O)O[U]123([N](=Cc4c(cccc4)O2)CCN(C)CC[N]1=Cc1ccccc1O3)O[U]123([N](=Cc4c(cccc4)O2)CCN(C)CC[N]1=Cc1ccccc1O3)=O.c1ncccc1.c1ccccn1.c1ccccn1.c1ccccn1
• Title of publication: New polynuclear U(IV)-U(V) complexes from U(IV) mediated uranyl(V) disproportionation.
• Authors of publication: Mougel, Victor; Pécaut, Jacques; Mazzanti, Marinella
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 6
• Pages of publication: 868 - 870
• a: 27.5621 ± 0.0019 Å
• b: 10.9547 ± 0.0008 Å
• c: 30.626 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9247 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1989
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No