Information card for entry 4108790

Structure parameters

• Formula: C84 H92 K2 O24 U2
• Calculated formula: C84 H92 K2 O24 U2
• SMILES: [U]1234(=[O][K]56789([O]%10CC[O]8CC[O]7CC[O]6CC[O]5CC[O]9CC%10)[O]2C(=CC(=[O]3)c2ccccc2)c2ccccc2)(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)=[O][U]123(=[O]4)(=[O][K]45678([O]9CC[O]8CC[O]7CC[O]6CC[O]5CC[O]4CC9)[O]2C(=CC(=[O]3)c2ccccc2)c2ccccc2)OC(=CC(=[O]1)c1ccccc1)c1ccccc1
• Title of publication: Polynuclear Cation-Cation Complexes of Pentavalent Uranyl: Relating Stability and Magnetic Properties to Structure
• Authors of publication: Grégory Nocton; Pawel Horeglad; Jacques Pécaut; Marinella Mazzanti
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16633 - 16645
• a: 12.657 ± 0.005 Å
• b: 12.883 ± 0.005 Å
• c: 14.939 ± 0.007 Å
• α: 64.541 ± 0.006°
• β: 73.031 ± 0.009°
• γ: 87.072 ± 0.006°
• Cell volume: 2095.8 ± 1.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No