Information card for entry 2218150

Structure parameters

• Chemical name: Aquadioxidobis(pentane-2,4-dionato)uranium(VI) pyrazine solvate
• Formula: C14 H20 N2 O7 U
• Calculated formula: C14 H20 N2 O7 U
• SMILES: CC1=CC(=[O][U]2(=O)(=O)([O]=C(C)C=C(O2)C)(O1)[OH2])C.n1ccncc1
• Title of publication: Aquadioxidobis(pentane-2,4-dionato)uranium(VI) pyrazine solvate
• Authors of publication: Kawasaki, Takeshi; Kitazawa, Takafumi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m673 - m674
• a: 8.186 ± 0.003 Å
• b: 8.398 ± 0.003 Å
• c: 13.663 ± 0.004 Å
• α: 88.162 ± 0.007°
• β: 82.111 ± 0.006°
• γ: 86.13 ± 0.006°
• Cell volume: 928 ± 0.5 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 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: 0.0404
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes